2-cyclopropyl-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 516158
• 分子式: C27H31N3O2S
• 平均质量: 461.61894
• 单一同位素质量: 461.21369825
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)C1CC1)C(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1C1CC1)Cc1cccs1)C)C
• InChI: InChI=1S/C27H31N3O2S/c1-18-6-7-19(2)23(15-18)28-10-12-29(13-11-28)27(32)25-24(31)16-20(3)30(26(25)21-8-9-21)17-22-5-4-14-33-22/h4-7,14-16,21H,8-13,17H2,1-3H3
• InChIKey: YOQXHTIFVXGVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-cyclopropyl-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
• 别名: 2-cyclopropyl-3-{[4-(2,5-dimethylphenyl)-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): 5.1068616
• LogD (pH = 7.4): 5.114703
• Log P: 5.114804
• 摩尔折射率: 137.5661 cm^3
• 极化性: 50.61183 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -6.27
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5