4-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-(3-chlorophenyl)piperazin-2-one

• ChemBase编号: 520777
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H20ClN3O3/c1-11-17(12(2)21-18(11)13(3)24)19(26)22-7-8-23(16(25)10-22)15-6-4-5-14(20)9-15/h4-6,9,21H,7-8,10H2,1-3H3
• InChIKey: IWBQWUJFTCCKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-(3-chlorophenyl)piperazin-2-one
• IUPAC传统名: 4-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-(3-chlorophenyl)piperazin-2-one
• 别名: 4-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-1-(3-chlorophenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.44491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7506247
• LogD (pH = 7.4): 1.7506213
• Log P: 1.7506248
• 摩尔折射率: 100.4734 cm^3
• 极化性: 37.488766 Å^3
• 极化表面积: 73.48 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: 1.74
• LOG S: -3.41
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3