N-(2-methoxy-5-methylphenyl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide

• ChemBase编号: 592611
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N1CC(N(CCc2ccccc2)C)CCC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C23H31N3O2/c1-18-11-12-22(28-3)21(16-18)24-23(27)26-14-7-10-20(17-26)25(2)15-13-19-8-5-4-6-9-19/h4-6,8-9,11-12,16,20H,7,10,13-15,17H2,1-3H3,(H,24,27)
• InChIKey: IXFLEOVCGMLEFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide
• 别名: N-(2-methoxy-5-methylphenyl)-3-[methyl(2-phenylethyl)amino]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.882912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.990165
• LogD (pH = 7.4): 2.595469
• Log P: 4.1778564
• 摩尔折射率: 115.4934 cm^3
• 极化性: 43.840622 Å^3
• 极化表面积: 44.81 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: 4.43
• LOG S: -4.83
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5