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

• ChemBase编号: 484542
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)C1CC1)C(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1C1CC1)Cc1cccs1)C
• InChI: InChI=1S/C26H29N3O3S/c1-18-16-23(30)24(25(19-5-6-19)29(18)17-22-4-3-15-33-22)26(31)28-13-11-27(12-14-28)20-7-9-21(32-2)10-8-20/h3-4,7-10,15-16,19H,5-6,11-14,17H2,1-2H3
• InChIKey: PKKFJESBIQUCCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9171226
• LogD (pH = 7.4): 3.9301217
• Log P: 3.93029
• 摩尔折射率: 133.9469 cm^3
• 极化性: 49.606995 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -4.81
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5