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

• ChemBase编号: 473883
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)N2CCN(Cc3sccc3)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H21N3O2S/c1-2-14-10-13(11-16(21)18-14)17(22)20-7-5-19(6-8-20)12-15-4-3-9-23-15/h3-4,9-11H,2,5-8,12H2,1H3,(H,18,21)
• InChIKey: KJOVVWAZDFFEPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.937968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19265242
• LogD (pH = 7.4): 1.1602416
• Log P: 1.3013945
• 摩尔折射率: 93.5558 cm^3
• 极化性: 34.933964 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.75
• LOG S: -2.26
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4