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

• ChemBase编号: 385795
• 分子式: C28H39N3O4
• 平均质量: 481.62696
• 单一同位素质量: 481.29405674
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)c1ccccc1OCC
• InChI: InChI=1S/C28H39N3O4/c1-4-35-26-12-8-7-11-23(26)29-13-15-30(16-14-29)28(33)27-24(20-22-9-5-6-10-22)31(17-18-34-3)21(2)19-25(27)32/h7-8,11-12,19,22H,4-6,9-10,13-18,20H2,1-3H3
• InChIKey: UIGQNCVBCDGMLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8583007
• LogD (pH = 7.4): 3.8585174
• Log P: 3.8585203
• 摩尔折射率: 142.1165 cm^3
• 极化性: 53.10211 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -4.7
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6