6-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 634085
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n1c(C(=O)O)cccc1CN1CC(N2CCCCC2)CC1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C16H23N3O2/c20-16(21)15-6-4-5-13(17-15)11-18-10-7-14(12-18)19-8-2-1-3-9-19/h4-6,14H,1-3,7-12H2,(H,20,21)
• InChIKey: NENGILZRHAFGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8396356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1370325
• LogD (pH = 7.4): -1.095266
• Log P: -1.0942175
• 摩尔折射率: 81.5335 cm^3
• 极化性: 31.769718 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -1.3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4