1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase ID: 700228
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C20H30N2O3/c23-14-17-5-3-16(4-6-17)10-20(25)22-12-18(9-19(13-22)15-24)11-21-7-1-2-8-21/h3-6,18-19,23-24H,1-2,7-15H2/t18-,19-/m1/s1
• InChIKey: BSAJMYCQGBZMFH-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• Synonyms: [(3R*,5R*)-1-{[4-(hydroxymethyl)phenyl]acetyl}-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.868256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0077868
• LogD (pH = 7.4): -1.7592812
• Log P: 0.38866585
• Molar Refractivity: 99.8099 cm^3
• Polarizability: 38.61757 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.31
• LOG S: -3.3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6