3-(3-methoxypropyl)-1-[(3-methylpyridin-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 405182
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C1(C(=O)O)(CN(Cc2ncccc2C)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1ncccc1C)C(=O)O
• InChI: InChI=1S/C17H26N2O3/c1-14-6-3-9-18-15(14)12-19-10-4-7-17(13-19,16(20)21)8-5-11-22-2/h3,6,9H,4-5,7-8,10-13H2,1-2H3,(H,20,21)
• InChIKey: UPLPOGHXRPBWBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[(3-methylpyridin-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[(3-methylpyridin-2-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[(3-methyl-2-pyridinyl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5246377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5555786
• LogD (pH = 7.4): -0.5719501
• Log P: -0.5535378
• 摩尔折射率: 85.5736 cm^3
• 极化性: 33.453197 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.24
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7