N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 546963
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CCCC1)CC(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: O=C(CN1CCCCC1=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H27N5O2/c1-25(14-10-18-8-2-4-11-22-18)21-17(7-6-12-23-21)15-24-19(27)16-26-13-5-3-9-20(26)28/h2,4,6-8,11-12H,3,5,9-10,13-16H2,1H3,(H,24,27)
• InChIKey: XIZHXXRXJKIPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.012706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.053042166
• LogD (pH = 7.4): 0.98752844
• Log P: 1.0179396
• 摩尔折射率: 108.3898 cm^3
• 极化性: 41.1352 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8