(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 534060
• 分子式: C19H26ClNO3
• 平均质量: 351.86764
• 单一同位素质量: 351.16012138
• SMILES: C1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClNO3/c1-14-13-21(11-9-19(14,23)10-12-24-2)17(22)18(7-8-18)15-3-5-16(20)6-4-15/h3-6,14,23H,7-13H2,1-2H3/t14-,19-/m1/s1
• InChIKey: OPDZPNMCBVCJRT-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.224859
• LogD (pH = 7.4): 2.224859
• Log P: 2.224859
• 摩尔折射率: 94.9985 cm^3
• 极化性: 37.20521 Å^3
• 极化表面积: 49.77 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: 2.28
• LOG S: -3.71
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5