N-benzyl-3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidine-1-carboxamide

• ChemBase编号: 378033
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: C(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)NCc1ccccc1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H32N4O2/c1-27(17-14-22-11-5-6-15-25-22)23(29)13-12-21-10-7-16-28(19-21)24(30)26-18-20-8-3-2-4-9-20/h2-6,8-9,11,15,21H,7,10,12-14,16-19H2,1H3,(H,26,30)
• InChIKey: JECXQBKASSIQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidine-1-carboxamide
• IUPAC传统名: N-benzyl-3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidine-1-carboxamide
• 别名: N-benzyl-3-(3-{methyl[2-(2-pyridinyl)ethyl]amino}-3-oxopropyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.280972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2376232
• LogD (pH = 7.4): 2.2810123
• Log P: 2.281597
• 摩尔折射率: 118.1748 cm^3
• 极化性: 45.78462 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.83
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8