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

• ChemBase编号: 558412
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c12c(ncn(c1=O)CC1(CCN(CC1)C)O)sc1c2CCCCC1
• Canonical SMILES: CN1CCC(CC1)(O)Cn1cnc2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C18H25N3O2S/c1-20-9-7-18(23,8-10-20)11-21-12-19-16-15(17(21)22)13-5-3-2-4-6-14(13)24-16/h12,23H,2-11H2,1H3
• InChIKey: MNLKQRQSMDWHKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.41

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.294415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8549544
• LogD (pH = 7.4): 0.8447608
• Log P: 2.1845908
• 摩尔折射率: 97.7161 cm^3
• 极化性: 36.309483 Å^3
• 极化表面积: 56.14 Å^2