1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

• ChemBase ID: 607701
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• InChI: InChI=1S/C21H32N2O4/c1-27-20-5-2-16(3-6-20)4-7-21(26)23-13-17(18(14-23)15-24)12-22-10-8-19(25)9-11-22/h2-3,5-6,17-19,24-25H,4,7-15H2,1H3/t17-,18-/m1/s1
• InChIKey: RCQRWJDOZREHEK-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
• Synonyms: 1-({(3R*,4R*)-4-(hydroxymethyl)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl}methyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1937873
• LogD (pH = 7.4): -1.5282503
• Log P: -0.08939351
• Molar Refractivity: 105.6405 cm^3
• Polarizability: 41.1483 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.24
• LOG S: -3.46
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 7