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

• ChemBase编号: 839757
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 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-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: [(3S*,5R*)-1-{[4-(hydroxymethyl)phenyl]acetyl}-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.868256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0077868
• LogD (pH = 7.4): -1.7592812
• Log P: 0.38866585
• 摩尔折射率: 99.8099 cm^3
• 极化性: 38.61757 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6