4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 574171
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCCC2)CCC1)C(c1sccc1)C
• Canonical SMILES: O=C(N1CCCCCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1cccs1)C
• InChI: InChI=1S/C26H31N3O3S/c1-18(22-12-8-16-33-22)29-25(31)20-10-6-11-21(23(20)26(29)32)28-15-7-9-19(17-28)24(30)27-13-4-2-3-5-14-27/h6,8,10-12,16,18-19H,2-5,7,9,13-15,17H2,1H3
• InChIKey: DOKQKNSPFOUIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(thiophen-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[3-(1-azepanylcarbonyl)-1-piperidinyl]-2-[1-(2-thienyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.243396
• LogD (pH = 7.4): 4.2434344
• Log P: 4.243435
• 摩尔折射率: 131.1479 cm^3
• 极化性: 49.06535 Å^3
• 极化表面积: 60.93 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: 5.2
• LOG S: -5.37
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4