3-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 658963
• 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(Cc2ccccc2)CC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCN(CC1)Cc1ccccc1)C1CC1)Cc1cccs1
• InChI: InChI=1S/C26H29N3O2S/c1-19-16-23(30)24(25(21-9-10-21)29(19)18-22-8-5-15-32-22)26(31)28-13-11-27(12-14-28)17-20-6-3-2-4-7-20/h2-8,15-16,21H,9-14,17-18H2,1H3
• InChIKey: KPYUUMKDXMOASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
• 别名: 3-[(4-benzyl-1-piperazinyl)carbonyl]-2-cyclopropyl-6-methyl-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): 2.9638693
• LogD (pH = 7.4): 3.879208
• Log P: 3.921314
• 摩尔折射率: 131.5978 cm^3
• 极化性: 49.308495 Å^3
• 极化表面积: 43.86 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: 2.48
• LOG S: -3.63
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6