1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-phenoxypropan-1-one

• ChemBase编号: 380192
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCOc2ccccc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c23-16-18-12-17(13-21-9-4-5-10-21)14-22(15-18)20(24)8-11-25-19-6-2-1-3-7-19/h1-3,6-7,17-18,23H,4-5,8-16H2/t17-,18-/m1/s1
• InChIKey: FRSQDIPABVCLDM-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-phenoxypropan-1-one
• 别名: [(3R*,5R*)-1-(3-phenoxypropanoyl)-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3208606
• LogD (pH = 7.4): -1.0723549
• Log P: 1.0755922
• 摩尔折射率: 98.9336 cm^3
• 极化性: 38.683594 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.18
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7