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

• ChemBase编号: 778210
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1cnc(cc1)C)C(n1cccc1)C
• Canonical SMILES: O=C(C(n1cccc1)C)N1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-14-5-6-16(13-20-14)26-19(18(24)25)7-11-22(12-8-19)17(23)15(2)21-9-3-4-10-21/h3-6,9-10,13,15H,7-8,11-12H2,1-2H3,(H,24,25)
• InChIKey: YOSGWZPIHSLNGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5534263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5605227
• LogD (pH = 7.4): -1.9707255
• Log P: -0.19797081
• 摩尔折射率: 94.4508 cm^3
• 极化性: 36.776287 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.55
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5