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

• ChemBase编号: 348515
• 分子式: C20H28ClNO3
• 平均质量: 365.89422
• 单一同位素质量: 365.17577144
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H28ClNO3/c1-15-14-22(12-10-20(15,24)11-13-25-2)18(23)19(8-3-9-19)16-4-6-17(21)7-5-16/h4-7,15,24H,3,8-14H2,1-2H3/t15-,20-/m1/s1
• InChIKey: AGWNWPFJCOMSKZ-FOIQADDNSA-N

名称和登记号

名称

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

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): 2.6694274
• LogD (pH = 7.4): 2.6694276
• Log P: 2.6694276
• 摩尔折射率: 99.5995 cm^3
• 极化性: 39.042507 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: 2.85
• LOG S: -4.3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5