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

• ChemBase编号: 635613
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: c1(c(n(c(cc1=O)C)CCCOC)CC1CCCC1)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: COCCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C28H39N3O3/c1-21-9-11-24(12-10-21)29-14-16-30(17-15-29)28(33)27-25(20-23-7-4-5-8-23)31(13-6-18-34-3)22(2)19-26(27)32/h9-12,19,23H,4-8,13-18,20H2,1-3H3
• InChIKey: NBUHWPLDEPAQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-1-(3-methoxypropyl)-6-methyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-1-(3-methoxypropyl)-6-methyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 2-(cyclopentylmethyl)-1-(3-methoxypropyl)-6-methyl-3-{[4-(4-methylphenyl)-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): 4.2231355
• LogD (pH = 7.4): 4.232642
• Log P: 4.2327647
• 摩尔折射率: 140.8113 cm^3
• 极化性: 52.345837 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -5.17
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7