ethyl 1-[(5-chloro-2-methylphenyl)carbamoyl]-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 756803
• 分子式: C23H26Cl2N2O3
• 平均质量: 449.37014
• 单一同位素质量: 448.13204806
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)Nc1cc(ccc1C)Cl
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1cc(Cl)ccc1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H26Cl2N2O3/c1-3-30-21(28)23(15-17-5-8-18(24)9-6-17)10-12-27(13-11-23)22(29)26-20-14-19(25)7-4-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3,(H,26,29)
• InChIKey: VLLRNHYEFPSGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-chloro-2-methylphenyl)carbamoyl]-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-chloro-2-methylphenyl)carbamoyl]-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-{[(5-chloro-2-methylphenyl)amino]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.2468195
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.756473
• LogD (pH = 7.4): 5.7564726
• Log P: 5.756473
• 摩尔折射率: 121.1385 cm^3
• 极化性: 46.224255 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.99
• LOG S: -6.65
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4