4-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 661978
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: C(=O)(N1CCC(C(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H28ClN3O3/c1-22(2)19(26)24-11-7-15(8-12-24)18(25)23-13-9-20(27,10-14-23)16-3-5-17(21)6-4-16/h3-6,15,27H,7-14H2,1-2H3
• InChIKey: YKHXRIQNLVTBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]carbonyl}-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.963157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81473583
• LogD (pH = 7.4): 0.81473655
• Log P: 0.81473666
• 摩尔折射率: 105.7582 cm^3
• 极化性: 40.721813 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.82
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2