3-(azepane-1-carbonyl)-1-(butan-2-yl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 393141
• 分子式: C26H36N4O3S
• 平均质量: 484.65404
• 单一同位素质量: 484.25081203
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)N1CCCCCC1)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CCC(n1cc(C(=O)N2CCN(CC2)Cc2cccs2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H36N4O3S/c1-3-20(2)30-18-22(25(32)28-10-6-4-5-7-11-28)24(31)23(19-30)26(33)29-14-12-27(13-15-29)17-21-9-8-16-34-21/h8-9,16,18-20H,3-7,10-15,17H2,1-2H3
• InChIKey: PCQLWLIAJKKTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-(butan-2-yl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-(sec-butyl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 3-(1-azepanylcarbonyl)-1-sec-butyl-5-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3379748
• LogD (pH = 7.4): 3.155378
• Log P: 3.187419
• 摩尔折射率: 136.2779 cm^3
• 极化性: 51.98932 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.79
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 5