N-(3-chloro-2-methylphenyl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide

• ChemBase编号: 791958
• 分子式: C22H28ClN3O
• 平均质量: 385.93022
• 单一同位素质量: 385.19209021
• SMILES: C(=O)(N1CC(N(CCc2ccccc2)C)CCC1)Nc1c(c(Cl)ccc1)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Nc1cccc(c1C)Cl)CCc1ccccc1
• InChI: InChI=1S/C22H28ClN3O/c1-17-20(23)11-6-12-21(17)24-22(27)26-14-7-10-19(16-26)25(2)15-13-18-8-4-3-5-9-18/h3-6,8-9,11-12,19H,7,10,13-16H2,1-2H3,(H,24,27)
• InChIKey: AVRJCDQEFCLXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide
• 别名: N-(3-chloro-2-methylphenyl)-3-[methyl(2-phenylethyl)amino]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.298413
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7518755
• LogD (pH = 7.4): 3.357188
• Log P: 4.9395723
• 摩尔折射率: 113.835 cm^3
• 极化性: 43.178215 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5