5-chloro-6-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 683982
• 分子式: C15H21ClN2O4
• 平均质量: 328.79124
• 单一同位素质量: 328.11898484
• SMILES: c1(N2CC(CO)(CCC2)CCOC)ncc(C(=O)O)cc1Cl
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C15H21ClN2O4/c1-22-6-4-15(10-19)3-2-5-18(9-15)13-12(16)7-11(8-17-13)14(20)21/h7-8,19H,2-6,9-10H2,1H3,(H,20,21)
• InChIKey: ORBKYJORUVHIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 5-chloro-6-[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.8865507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.027157523
• LogD (pH = 7.4): -1.5569022
• Log P: 0.79376495
• 摩尔折射率: 84.7715 cm^3
• 极化性: 32.04991 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.36
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6