3-(2-chlorophenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one

• ChemBase编号: 441583
• 分子式: C18H26ClNO3
• 平均质量: 339.85694
• 单一同位素质量: 339.16012138
• SMILES: N1(C(=O)CCc2c(Cl)cccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C18H26ClNO3/c1-14-13-20(11-9-18(14,22)10-12-23-2)17(21)8-7-15-5-3-4-6-16(15)19/h3-6,14,22H,7-13H2,1-2H3/t14-,18-/m1/s1
• InChIKey: AVZDJMSACPEJFT-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(2-chlorophenyl)propanoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0341527
• LogD (pH = 7.4): 2.034153
• Log P: 2.034153
• 摩尔折射率: 92.3262 cm^3
• 极化性: 36.09491 Å^3
• 极化表面积: 49.77 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: 2.52
• LOG S: -3.83
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6