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

• ChemBase编号: 503492
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c12c(ncn(c1=O)CCN1CCC(CC1)O)sc1c2CCCC1
• Canonical SMILES: OC1CCN(CC1)CCn1cnc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C17H23N3O2S/c21-12-5-7-19(8-6-12)9-10-20-11-18-16-15(17(20)22)13-3-1-2-4-14(13)23-16/h11-12,21H,1-10H2
• InChIKey: ZEMPFWSHPDJWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-hydroxypiperidin-1-yl)ethyl]-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-(4-hydroxypiperidin-1-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(4-hydroxypiperidin-1-yl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.060792703
• LogD (pH = 7.4): 1.5246081
• Log P: 1.8162535
• 摩尔折射率: 93.2255 cm^3
• 极化性: 34.474937 Å^3
• 极化表面积: 56.14 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.51
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3