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

• ChemBase编号: 535730
• 分子式: C25H26FN3O2S
• 平均质量: 451.5562432
• 单一同位素质量: 451.17297631
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)C1CC1)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1C1CC1)Cc1cccs1)C
• InChI: InChI=1S/C25H26FN3O2S/c1-17-15-22(30)23(24(18-4-5-18)29(17)16-21-3-2-14-32-21)25(31)28-12-10-27(11-13-28)20-8-6-19(26)7-9-20/h2-3,6-9,14-15,18H,4-5,10-13,16H2,1H3
• InChIKey: CUKYQKYBBZZISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-cyclopropyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
• 别名: 2-cyclopropyl-3-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-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): 4.229725
• LogD (pH = 7.4): 4.2306514
• Log P: 4.2306633
• 摩尔折射率: 127.7001 cm^3
• 极化性: 46.76295 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: 1.68
• LOG S: -6.22
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5