1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 500980
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C1(C(=O)O)(CN(Cc2cnc(N(C)C)cc2)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1ccc(nc1)N(C)C)C(=O)O
• InChI: InChI=1S/C16H25N3O2/c1-4-16(15(20)21)8-5-9-19(12-16)11-13-6-7-14(17-10-13)18(2)3/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,20,21)
• InChIKey: VPSAXWGZURZXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-{[6-(dimethylamino)-3-pyridinyl]methyl}-3-ethyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.268352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12434459
• LogD (pH = 7.4): -0.1051725
• Log P: -0.10306915
• 摩尔折射率: 84.5158 cm^3
• 极化性: 32.13101 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.2
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5