3-[1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 463963
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)n(cc(c1)Cl)C
• Canonical SMILES: Clc1cn(c(c1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H19ClN2O3/c1-20-11-15(19)9-16(20)17(22)21-7-3-6-14(10-21)12-4-2-5-13(8-12)18(23)24/h2,4-5,8-9,11,14H,3,6-7,10H2,1H3,(H,23,24)
• InChIKey: ZNNBCLQDDYBLCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6353728
• LogD (pH = 7.4): -0.0295361
• Log P: 3.10557
• 摩尔折射率: 93.2324 cm^3
• 极化性: 34.951244 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.51
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3