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

• ChemBase编号: 622327
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C27H37N3O3/c1-20-8-10-23(11-9-20)28-12-14-29(15-13-28)27(32)26-24(19-22-6-4-5-7-22)30(16-17-33-3)21(2)18-25(26)31/h8-11,18,22H,4-7,12-17,19H2,1-3H3
• InChIKey: MSHJDDHQPFDAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-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): 4.1631756
• LogD (pH = 7.4): 4.1726823
• Log P: 4.172805
• 摩尔折射率: 135.9459 cm^3
• 极化性: 50.50385 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: 2.09
• LOG S: -4.83
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6