(3R,4R)-1-(4-chloro-2-methoxybenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 655542
• 分子式: C17H24ClNO4
• 平均质量: 341.82976
• 单一同位素质量: 341.13938593
• SMILES: C(=O)(c1c(cc(cc1)Cl)OC)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc(cc1OC)Cl
• InChI: InChI=1S/C17H24ClNO4/c1-12-11-19(8-6-17(12,21)7-9-22-2)16(20)14-5-4-13(18)10-15(14)23-3/h4-5,10,12,21H,6-9,11H2,1-3H3/t12-,17-/m1/s1
• InChIKey: WNEQWLPCEHXUDU-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-chloro-2-methoxybenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(4-chloro-2-methoxybenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(4-chloro-2-methoxybenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.4039345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4517477
• LogD (pH = 7.4): 1.4517477
• Log P: 1.4517478
• 摩尔折射率: 90.137 cm^3
• 极化性: 34.76054 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.2
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5