3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 343493
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: c1(c(nccc1)N)CN1CC(N2CCCCC2)CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C15H24N4/c16-15-13(5-4-7-17-15)11-18-10-6-14(12-18)19-8-2-1-3-9-19/h4-5,7,14H,1-3,6,8-12H2,(H2,16,17)
• InChIKey: JKVOEJSZMQEGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• 别名: 3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3735247
• LogD (pH = 7.4): -0.86670285
• Log P: 1.2797142
• 摩尔折射率: 80.1854 cm^3
• 极化性: 30.589125 Å^3
• 极化表面积: 45.39 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: 0.7
• LOG S: -0.69
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 3