3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-(cyclopentylmethyl)-1,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 444667
• 分子式: C24H30ClN3O2
• 平均质量: 427.9669
• 单一同位素质量: 427.2026549
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1CC1CCCC1)C)C
• InChI: InChI=1S/C24H30ClN3O2/c1-17-14-22(29)23(21(26(17)2)15-18-6-3-4-7-18)24(30)28-12-10-27(11-13-28)20-9-5-8-19(25)16-20/h5,8-9,14,16,18H,3-4,6-7,10-13,15H2,1-2H3
• InChIKey: OQMPRKWFJLDCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-(cyclopentylmethyl)-1,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-(cyclopentylmethyl)-1,6-dimethylpyridin-4-one
• 别名: 3-{[4-(3-chlorophenyl)-1-piperazinyl]carbonyl}-2-(cyclopentylmethyl)-1,6-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3103533
• LogD (pH = 7.4): 4.310403
• Log P: 4.310404
• 摩尔折射率: 124.666 cm^3
• 极化性: 46.23058 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -5.38
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4