3-(3-chlorobenzoyl)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 369001
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(Cl)ccc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C19H21ClN2O2/c1-12-9-13(2)21-17(12)19(24)22-8-4-6-15(11-22)18(23)14-5-3-7-16(20)10-14/h3,5,7,9-10,15,21H,4,6,8,11H2,1-2H3
• InChIKey: XQMQNONCTBKWPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine
• 别名: (3-chlorophenyl){1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.048226
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5714078
• LogD (pH = 7.4): 3.571408
• Log P: 3.571408
• 摩尔折射率: 96.6068 cm^3
• 极化性: 36.24157 Å^3
• 极化表面积: 53.17 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: 2
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.71
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3