4-(piperidin-4-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 497676
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c12c(ncn(c1=O)C1CCNCC1)sc1c2CCCCC1
• Canonical SMILES: O=c1n(cnc2c1c1CCCCCc1s2)C1CCNCC1
• InChI: InChI=1S/C16H21N3OS/c20-16-14-12-4-2-1-3-5-13(12)21-15(14)18-10-19(16)11-6-8-17-9-7-11/h10-11,17H,1-9H2
• InChIKey: PYJTVUNZXQNHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-4-yl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(piperidin-4-yl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-piperidin-4-yl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6528996
• LogD (pH = 7.4): 0.033602517
• Log P: 2.5678763
• 摩尔折射率: 86.2395 cm^3
• 极化性: 31.992954 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.17
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 1