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[(2S)-1-(3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-2-yl]methanol

ChemBase ID: 340965
Molecular Formular: C25H32N2O3
Molecular Mass: 408.53318
Monoisotopic Mass: 408.24129289
SMILES and InChIs

SMILES:
C(=O)(N1[C@H](CO)CCC1)c1cc(OC2CCN(CC2)CCc2ccccc2)ccc1
Canonical SMILES:
OC[C@@H]1CCCN1C(=O)c1cccc(c1)OC1CCN(CC1)CCc1ccccc1
InChI:
InChI=1S/C25H32N2O3/c28-19-22-9-5-14-27(22)25(29)21-8-4-10-24(18-21)30-23-12-16-26(17-13-23)15-11-20-6-2-1-3-7-20/h1-4,6-8,10,18,22-23,28H,5,9,11-17,19H2/t22-/m0/s1
InChIKey:
IHVQSDZLKWRIJD-QFIPXVFZSA-N

Cite this record

CBID:340965 http://www.chembase.cn/molecule-340965.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S)-1-(3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-2-yl]methanol
IUPAC Traditional name
[(2S)-1-(3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-2-yl]methanol
Synonyms
[(2S)-1-(3-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzoyl)-2-pyrrolidinyl]methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13951657 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 15.093878  H Acceptors
H Donor LogD (pH = 5.5) -0.16941442 
LogD (pH = 7.4) 1.4996551  Log P 2.9289699 
Molar Refractivity 119.7152 cm3 Polarizability 46.141968 Å3
Polar Surface Area 53.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.0  LOG S -4.51 
Polar Surface Area 53.01 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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