N-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 755273
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)c2cc(ncc2)NC)C(c2cnccc2)CCCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C17H20N4O/c1-18-16-11-13(7-9-20-16)17(22)21-10-3-2-6-15(21)14-5-4-8-19-12-14/h4-5,7-9,11-12,15H,2-3,6,10H2,1H3,(H,18,20)
• InChIKey: HLBJNHATCSQEQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-4-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3828576
• LogD (pH = 7.4): 1.5355735
• Log P: 1.5377353
• 摩尔折射率: 87.5481 cm^3
• 极化性: 32.413624 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -0.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3