1-(butan-2-yl)-4-oxo-N-(prop-2-en-1-yl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 737619
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC=C)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccs1)C(CC)C
• InChI: InChI=1S/C23H30N4O3S/c1-4-8-24-22(29)19-15-27(17(3)5-2)16-20(21(19)28)23(30)26-11-9-25(10-12-26)14-18-7-6-13-31-18/h4,6-7,13,15-17H,1,5,8-12,14H2,2-3H3,(H,24,29)
• InChIKey: PNPVOYPESLPESG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-4-oxo-N-(prop-2-en-1-yl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 4-oxo-N-(prop-2-en-1-yl)-1-(sec-butyl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• 别名: N-allyl-1-sec-butyl-4-oxo-5-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1973505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5506145
• LogD (pH = 7.4): 2.3680172
• Log P: 2.400058
• 摩尔折射率: 123.8009 cm^3
• 极化性: 46.954517 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.97
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7