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

• ChemBase编号: 417662
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2CCC(Oc3c(nc(cc3)C)C)(C(=O)O)CC2)[nH]cc(c1)C
• Canonical SMILES: Cc1ccc(c(n1)C)OC1(CCN(CC1)C(=O)c1[nH]cc(c1)C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-12-10-15(20-11-12)17(23)22-8-6-19(7-9-22,18(24)25)26-16-5-4-13(2)21-14(16)3/h4-5,10-11,20H,6-9H2,1-3H3,(H,24,25)
• InChIKey: CGHMQHKKBGPWNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4573545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9286139
• LogD (pH = 7.4): -1.9025041
• Log P: -0.8748164
• 摩尔折射率: 95.742 cm^3
• 极化性: 36.423294 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: 0.57
• LOG S: -2.29
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4