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

• ChemBase编号: 426427
• 分子式: C26H34ClN3O3
• 平均质量: 472.01946
• 单一同位素质量: 471.22886964
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C26H34ClN3O3/c1-19-16-24(31)25(23(30(19)14-15-33-2)17-20-6-3-4-7-20)26(32)29-12-10-28(11-13-29)22-9-5-8-21(27)18-22/h5,8-9,16,18,20H,3-4,6-7,10-15,17H2,1-2H3
• InChIKey: LAFTWQDNEIUAGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2633777
• LogD (pH = 7.4): 4.2634277
• Log P: 4.263428
• 摩尔折射率: 135.7095 cm^3
• 极化性: 50.612614 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -5.02
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6