6-(1-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 725712
• 分子式: C22H21N3OS
• 平均质量: 375.48664
• 单一同位素质量: 375.14053331
• SMILES: s1c2c(c3c1cccc3)cccc2CN1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCN(CC1)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C22H21N3OS/c26-21-12-19(23-14-24-21)15-8-10-25(11-9-15)13-16-4-3-6-18-17-5-1-2-7-20(17)27-22(16)18/h1-7,12,14-15H,8-11,13H2,(H,23,24,26)
• InChIKey: JHMUUAZZPWQOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 6-[1-(dibenzo[b,d]thien-4-ylmethyl)piperidin-4-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.295636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.029647462
• LogD (pH = 7.4): 1.0727152
• Log P: 2.7416534
• 摩尔折射率: 110.3858 cm^3
• 极化性: 44.246426 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -6.09
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3