4-butyl-11-[4-(piperidin-1-yl)piperidin-1-yl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 504767
• 分子式: C24H36N4OS
• 平均质量: 428.63384
• 单一同位素质量: 428.26098279
• SMILES: c12c(ncn(c2=O)CCCC)sc2c1CCC(N1CCC(N3CCCCC3)CC1)C2
• Canonical SMILES: CCCCn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C24H36N4OS/c1-2-3-11-28-17-25-23-22(24(28)29)20-8-7-19(16-21(20)30-23)27-14-9-18(10-15-27)26-12-5-4-6-13-26/h17-19H,2-16H2,1H3
• InChIKey: OIAPNEBFXWIHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-11-[4-(piperidin-1-yl)piperidin-1-yl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-butyl-11-[4-(piperidin-1-yl)piperidin-1-yl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(1,4'-bipiperidin-1'-yl)-3-butyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0739993
• LogD (pH = 7.4): 1.1112938
• Log P: 4.002649
• 摩尔折射率: 126.3015 cm^3
• 极化性: 47.50888 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.95
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3