4-[(2-methoxyphenyl)methyl]-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: 704385
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: c12c(ncn(c1=O)Cc1c(OC)cccc1)sc1c2CCC(C1)N1CCCCC1
• Canonical SMILES: COc1ccccc1Cn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCCCC1
• InChI: InChI=1S/C23H27N3O2S/c1-28-19-8-4-3-7-16(19)14-26-15-24-22-21(23(26)27)18-10-9-17(13-20(18)29-22)25-11-5-2-6-12-25/h3-4,7-8,15,17H,2,5-6,9-14H2,1H3
• InChIKey: YHLBYIIULYRIQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-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-(2-methoxybenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.004175
• LogD (pH = 7.4): 2.5846214
• Log P: 4.218745
• 摩尔折射率: 118.0526 cm^3
• 极化性: 44.091003 Å^3
• 极化表面积: 45.14 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.17
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3