4-[(6-methylpyridin-3-yl)oxy]-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 372898
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1cnc(cc1)C)c1[nH]ccc1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)c1ccc[nH]1)C(=O)O
• InChI: InChI=1S/C17H19N3O4/c1-12-4-5-13(11-19-12)24-17(16(22)23)6-9-20(10-7-17)15(21)14-3-2-8-18-14/h2-5,8,11,18H,6-7,9-10H2,1H3,(H,22,23)
• InChIKey: GJGKMJHSBWGMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-3-yl)oxy]-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(6-methylpyridin-3-yl)oxy]-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-[(6-methylpyridin-3-yl)oxy]-1-(1H-pyrrol-2-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4129515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3139945
• LogD (pH = 7.4): -2.6952481
• Log P: -0.937409
• 摩尔折射率: 86.1093 cm^3
• 极化性: 32.908092 Å^3
• 极化表面积: 95.52 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: 2
• Log P: -0.35
• LOG S: -2.61
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4