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

• ChemBase编号: 645518
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2cnc(cc2)C)[nH]cc(c1)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)c1[nH]cc(c1)C)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-12-9-15(20-10-12)16(22)21-7-5-18(6-8-21,17(23)24)25-14-4-3-13(2)19-11-14/h3-4,9-11,20H,5-8H2,1-2H3,(H,23,24)
• InChIKey: ISVMFAFZIGYGHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.354904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82237595
• LogD (pH = 7.4): -2.1926541
• Log P: -0.44213235
• 摩尔折射率: 91.1505 cm^3
• 极化性: 34.66414 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: 0.11
• LOG S: -3.11
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4