4-butyl-11-(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: 350914
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c12c(ncn(c2=O)CCCC)sc2c1CCC(C2)N1CCCCC1
• Canonical SMILES: CCCCn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCCCC1
• InChI: InChI=1S/C19H27N3OS/c1-2-3-9-22-13-20-18-17(19(22)23)15-8-7-14(12-16(15)24-18)21-10-5-4-6-11-21/h13-14H,2-12H2,1H3
• InChIKey: MGJIWRSMSPPMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-11-(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-(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: 3-butyl-7-(1-piperidinyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.76057976
• LogD (pH = 7.4): 2.3404632
• Log P: 3.9758425
• 摩尔折射率: 100.8504 cm^3
• 极化性: 37.506767 Å^3
• 极化表面积: 35.91 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: 3.6
• LOG S: -3.86
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2