6-methyl-2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 362147
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2c(C(=O)O)ccc(n2)C)CCC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)C(=O)O
• InChI: InChI=1S/C20H22N4O2/c1-12-5-3-7-16-17(12)23-18(22-16)14-6-4-10-24(11-14)19-15(20(25)26)9-8-13(2)21-19/h3,5,7-9,14H,4,6,10-11H2,1-2H3,(H,22,23)(H,25,26)
• InChIKey: ZIMKPMPFBGJMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-methyl-2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 6-methyl-2-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6555662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8575038
• LogD (pH = 7.4): 1.16528
• Log P: 1.3193585
• 摩尔折射率: 100.5255 cm^3
• 极化性: 38.731983 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.17
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3