6-ethyl-1,5-dimethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 674475
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H25N3O2S/c1-4-17-14(2)12-16(18(23)20(17)3)19(24)22-9-7-21(8-10-22)13-15-6-5-11-25-15/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: ALPHEFIRONWNOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1,5-dimethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-1,5-dimethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridin-2-one
• 别名: 6-ethyl-1,5-dimethyl-3-{[4-(2-thienylmethyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42657533
• LogD (pH = 7.4): 1.779578
• Log P: 1.920621
• 摩尔折射率: 102.8096 cm^3
• 极化性: 38.610104 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.26
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4