4-[(2-methylpyridin-3-yl)oxy]-1-[3-(1H-pyrrol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 635371
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(C(=O)O)(Oc2c(nccc2)C)CCN(C(=O)CCn2cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1cccnc1C)C(=O)O)CCn1cccc1
• InChI: InChI=1S/C19H23N3O4/c1-15-16(5-4-9-20-15)26-19(18(24)25)7-13-22(14-8-19)17(23)6-12-21-10-2-3-11-21/h2-5,9-11H,6-8,12-14H2,1H3,(H,24,25)
• InChIKey: PXLQYWDMFLKOIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5081308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86560756
• LogD (pH = 7.4): -2.195241
• Log P: -0.72183853
• 摩尔折射率: 94.6563 cm^3
• 极化性: 36.7783 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 1.93
• LOG S: -3.45
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6