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

• ChemBase编号: 503078
• 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(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1C1CC1)Cc1cccs1)C
• InChI: InChI=1S/C26H29N3O3S/c1-18-15-23(30)24(25(19-8-9-19)29(18)17-22-7-4-14-33-22)26(31)28-12-10-27(11-13-28)20-5-3-6-21(16-20)32-2/h3-7,14-16,19H,8-13,17H2,1-2H3
• InChIKey: WSQGNGVBJKFDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-cyclopropyl-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
• 别名: 2-cyclopropyl-3-{[4-(3-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): 3.9299548
• LogD (pH = 7.4): 3.9302857
• Log P: 3.93029
• 摩尔折射率: 133.9469 cm^3
• 极化性: 49.60815 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