(3R,4R)-1-[4-(azepan-1-ylmethyl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 441522
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(C(=O)c2ccc(CN3CCCCCC3)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C23H36N2O3/c1-19-17-25(15-11-23(19,27)12-16-28-2)22(26)21-9-7-20(8-10-21)18-24-13-5-3-4-6-14-24/h7-10,19,27H,3-6,11-18H2,1-2H3/t19-,23-/m1/s1
• InChIKey: TZEOMIKTXZQNDT-AUSIDOKSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(azepan-1-ylmethyl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[4-(azepan-1-ylmethyl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[4-(azepan-1-ylmethyl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.115885
• LogD (pH = 7.4): 0.24382384
• Log P: 2.241706
• 摩尔折射率: 114.1547 cm^3
• 极化性: 44.000156 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.58
• LOG S: -3.38
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6