2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-3-(4-propylpiperazine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 373811
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1c(=O)cc(n(c1CC1CCCC1)CCOC)C
• InChI: InChI=1S/C23H37N3O3/c1-4-9-24-10-12-25(13-11-24)23(28)22-20(17-19-7-5-6-8-19)26(14-15-29-3)18(2)16-21(22)27/h16,19H,4-15,17H2,1-3H3
• InChIKey: ZCGFRFWCFDEZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-3-(4-propylpiperazine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-3-(4-propylpiperazine-1-carbonyl)pyridin-4-one
• 别名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-3-[(4-propyl-1-piperazinyl)carbonyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2258621
• LogD (pH = 7.4): 2.5262258
• Log P: 2.6475937
• 摩尔折射率: 119.6788 cm^3
• 极化性: 45.057236 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -1.87
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5