3-[(3R,4S)-1-(4-chloro-3-methylbenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase编号: 672218
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C18H27ClN2O2/c1-13-11-14(6-7-16(13)19)18(23)21-9-8-17(20(2)3)15(12-21)5-4-10-22/h6-7,11,15,17,22H,4-5,8-10,12H2,1-3H3/t15-,17+/m1/s1
• InChIKey: UIJBZKNNJAKTHZ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-chloro-3-methylbenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(4-chloro-3-methylbenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(4-chloro-3-methylbenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.106211
• LogD (pH = 7.4): -0.14406942
• Log P: 2.3472927
• 摩尔折射率: 95.774 cm^3
• 极化性: 36.62802 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.99
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5