2-cyclopropyl-6-methyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 384308
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)C1CC1)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1C1CC1)Cc1cccs1)C
• InChI: InChI=1S/C26H29N3O2S/c1-18-5-9-21(10-6-18)27-11-13-28(14-12-27)26(31)24-23(30)16-19(2)29(25(24)20-7-8-20)17-22-4-3-15-32-22/h3-6,9-10,15-16,20H,7-8,11-14,17H2,1-2H3
• InChIKey: JRBUBEMUWBOQPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-methyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-cyclopropyl-6-methyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-(thiophen-2-ylmethyl)pyridin-4-one
• 别名: 2-cyclopropyl-6-methyl-3-{[4-(4-methylphenyl)-1-piperazinyl]carbonyl}-1-(2-thienylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.591753
• LogD (pH = 7.4): 4.60126
• Log P: 4.6013827
• 摩尔折射率: 132.5249 cm^3
• 极化性: 48.847267 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.87
• LOG S: -5.62
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5