3-(2-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 846952
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: N1(C(=O)CCc2c(Cl)cccc2)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C18H27ClN2O2/c1-20(2)10-14-9-15(13-22)12-21(11-14)18(23)8-7-16-5-3-4-6-17(16)19/h3-6,14-15,22H,7-13H2,1-2H3/t14-,15+/m1/s1
• InChIKey: MKTLJZCUYUIAMW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: {(3S*,5R*)-1-[3-(2-chlorophenyl)propanoyl]-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5852814
• LogD (pH = 7.4): -0.29706037
• Log P: 1.7988315
• 摩尔折射率: 94.8588 cm^3
• 极化性: 36.917175 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.63
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6