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1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

ChemBase ID: 460115
Molecular Formular: C16H27N3O3
Molecular Mass: 309.40388
Monoisotopic Mass: 309.20524174
SMILES and InChIs

SMILES:
N1(C(=O)CCc2cn(nc2)C)C[C@H]([C@@](CC1)(CCOC)O)C
Canonical SMILES:
COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCc1cnn(c1)C
InChI:
InChI=1S/C16H27N3O3/c1-13-11-19(8-6-16(13,21)7-9-22-3)15(20)5-4-14-10-17-18(2)12-14/h10,12-13,21H,4-9,11H2,1-3H3/t13-,16-/m1/s1
InChIKey:
BKCAIOQTZIQOBX-CZUORRHYSA-N

Cite this record

CBID:460115 http://www.chembase.cn/molecule-460115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
IUPAC Traditional name
1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
Synonyms
(3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 32286460 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 14.403968  H Acceptors
H Donor LogD (pH = 5.5) -0.14213502 
LogD (pH = 7.4) -0.1420329  Log P -0.14203157 
Molar Refractivity 96.4248 cm3 Polarizability 32.81104 Å3
Polar Surface Area 67.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.12  LOG S -2.66 
Polar Surface Area 67.59 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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