2-methyl-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridine-4-carboxylic acid

• ChemBase编号: 514209
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: n1c(cc(C(=O)O)cc1C)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: Cc1nc(cc(c1)C(=O)O)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H22N2O3/c1-13-11-17(19(22)23)12-18(20-13)16-5-3-15(4-6-16)14(2)21-7-9-24-10-8-21/h3-6,11-12,14H,7-10H2,1-2H3,(H,22,23)
• InChIKey: VOOTUEUBABIWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-methyl-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridine-4-carboxylic acid
• 别名: 2-methyl-6-[4-(1-morpholin-4-ylethyl)phenyl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.7127938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.007072291
• LogD (pH = 7.4): -0.20351158
• Log P: 0.002662869
• 摩尔折射率: 92.549 cm^3
• 极化性: 37.009327 Å^3
• 极化表面积: 62.66 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: 2.39
• LOG S: -3.62
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4