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

• ChemBase编号: 703252
• 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)Cc2cn(cc2)C)CC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-14-16(4-3-8-20-14)26-19(18(24)25)6-10-22(11-7-19)17(23)12-15-5-9-21(2)13-15/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,24,25)
• InChIKey: PIVKGUDJFJHUMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4921227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94712293
• LogD (pH = 7.4): -2.2752259
• Log P: -0.80333984
• 摩尔折射率: 95.1799 cm^3
• 极化性: 36.69757 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: 1.49
• LOG S: -3.08
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5