2,4-dimethyl-5-[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 640718
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(c(c([nH]1)C)C(=O)O)C)C(=O)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1[nH]c(c(c1C)C(=O)O)C)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O3/c1-13-17(20(26)27)14(2)22-18(13)19(25)24(12-15-4-8-21-9-5-15)16-6-10-23(3)11-7-16/h4-5,8-9,16,22H,6-7,10-12H2,1-3H3,(H,26,27)
• InChIKey: NHVMDKIOPRMNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 2,4-dimethyl-5-[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid
• 别名: 2,4-dimethyl-5-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]carbonyl}-1H-pyrrole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1332507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6560172
• LogD (pH = 7.4): -1.5784901
• Log P: -1.5649023
• 摩尔折射率: 104.92 cm^3
• 极化性: 39.131493 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 0.35
• LOG S: -2.21
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5