N-(5-chloro-2-methoxyphenyl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide

• ChemBase编号: 860529
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: C(=O)(N1CC(N(CCc2ccccc2)C)CCC1)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)N(CCc1ccccc1)C)Cl
• InChI: InChI=1S/C22H28ClN3O2/c1-25(14-12-17-7-4-3-5-8-17)19-9-6-13-26(16-19)22(27)24-20-15-18(23)10-11-21(20)28-2/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,24,27)
• InChIKey: IKKIYSDRBJQCRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.69933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0807912
• LogD (pH = 7.4): 2.6860905
• Log P: 4.2684793
• 摩尔折射率: 115.257 cm^3
• 极化性: 43.925945 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: 4.87
• LOG S: -4.87
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5