5-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 838573
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(N1C(CCc2ncccc2)CCCC1)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C18H22N4O/c19-17-10-7-14(13-21-17)18(23)22-12-4-2-6-16(22)9-8-15-5-1-3-11-20-15/h1,3,5,7,10-11,13,16H,2,4,6,8-9,12H2,(H2,19,21)
• InChIKey: XTCWAZRMVANMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: 5-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: 5-{[2-(2-pyridin-2-ylethyl)piperidin-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): 1.6114285
• LogD (pH = 7.4): 1.8396115
• Log P: 1.8431771
• 摩尔折射率: 90.9869 cm^3
• 极化性: 34.258102 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.62
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4