3-[ethyl(pyridin-4-ylmethyl)amino]-N-(4-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 859735
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)Nc1ccc(cc1)OC
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Nc1ccc(cc1)OC)Cc1ccncc1
• InChI: InChI=1S/C21H28N4O2/c1-3-24(15-17-10-12-22-13-11-17)19-5-4-14-25(16-19)21(26)23-18-6-8-20(27-2)9-7-18/h6-13,19H,3-5,14-16H2,1-2H3,(H,23,26)
• InChIKey: PGRCZEGTFMCOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl(pyridin-4-ylmethyl)amino]-N-(4-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[ethyl(pyridin-4-ylmethyl)amino]-N-(4-methoxyphenyl)piperidine-1-carboxamide
• 别名: 3-[ethyl(4-pyridinylmethyl)amino]-N-(4-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.034956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37129095
• LogD (pH = 7.4): 1.3786818
• Log P: 2.5149093
• 摩尔折射率: 108.2889 cm^3
• 极化性: 41.240368 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.32
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4