2-(cyclopentylmethyl)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methoxyethyl)-6-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 795087
• 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)CCOC)CC1CCCC1)C(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C28H39N3O3/c1-20-9-10-21(2)24(17-20)29-11-13-30(14-12-29)28(33)27-25(19-23-7-5-6-8-23)31(15-16-34-4)22(3)18-26(27)32/h9-10,17-18,23H,5-8,11-16,19H2,1-4H3
• InChIKey: OPRNPLRJXGGLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methoxyethyl)-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methoxyethyl)-6-methylpyridin-4-one
• 别名: 2-(cyclopentylmethyl)-3-{[4-(2,5-dimethylphenyl)-1-piperazinyl]carbonyl}-1-(2-methoxyethyl)-6-methyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.678284
• LogD (pH = 7.4): 4.6861253
• Log P: 4.6862264
• 摩尔折射率: 140.9871 cm^3
• 极化性: 52.268887 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: 2.59
• LOG S: -5.5
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6