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

• ChemBase编号: 839606
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1CC1CCCC1)C)C
• InChI: InChI=1S/C25H33N3O3/c1-18-15-23(29)24(22(26(18)2)16-19-7-4-5-8-19)25(30)28-13-11-27(12-14-28)20-9-6-10-21(17-20)31-3/h6,9-10,15,17,19H,4-5,7-8,11-14,16H2,1-3H3
• InChIKey: HQVQXLITAYFIDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.548353
• LogD (pH = 7.4): 3.5486834
• Log P: 3.5486877
• 摩尔折射率: 126.3244 cm^3
• 极化性: 46.882244 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -4.38
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4