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(2S,4R)-1-methyl-4-[4-(piperidin-1-yl)benzamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide

ChemBase ID: 341497
Molecular Formular: C21H32N4O2
Molecular Mass: 372.50438
Monoisotopic Mass: 372.25252628
SMILES and InChIs

SMILES:
N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2ccc(N3CCCCC3)cc2)C1)C
Canonical SMILES:
CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)N1CCCCC1)C
InChI:
InChI=1S/C21H32N4O2/c1-15(2)22-21(27)19-13-17(14-24(19)3)23-20(26)16-7-9-18(10-8-16)25-11-5-4-6-12-25/h7-10,15,17,19H,4-6,11-14H2,1-3H3,(H,22,27)(H,23,26)/t17-,19+/m1/s1
InChIKey:
QMHQQOPNINLJAA-MJGOQNOKSA-N

Cite this record

CBID:341497 http://www.chembase.cn/molecule-341497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4R)-1-methyl-4-[4-(piperidin-1-yl)benzamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4R)-N-isopropyl-1-methyl-4-[4-(piperidin-1-yl)benzamido]pyrrolidine-2-carboxamide
Synonyms
(4R)-N-isopropyl-1-methyl-4-[(4-piperidin-1-ylbenzoyl)amino]-L-prolinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14027511 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.198767  H Acceptors
H Donor LogD (pH = 5.5) 0.52598995 
LogD (pH = 7.4) 1.7562519  Log P 1.8528746 
Molar Refractivity 108.9056 cm3 Polarizability 41.357754 Å3
Polar Surface Area 64.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.38  LOG S -3.09 
Polar Surface Area 64.68 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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