{4-methyl-5-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 711199
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(n(c(nn1)CO)C)C1CN(C(=O)c2scc3c2CCCC3)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C18H24N4O2S/c1-21-15(10-23)19-20-17(21)12-6-4-8-22(9-12)18(24)16-14-7-3-2-5-13(14)11-25-16/h11-12,23H,2-10H2,1H3
• InChIKey: BIOMBJUVQDGJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-methyl-5-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanol
• IUPAC传统名: {4-methyl-5-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methanol
• 别名: {4-methyl-5-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.770447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6355789
• LogD (pH = 7.4): 1.6356186
• Log P: 1.6356193
• 摩尔折射率: 99.5954 cm^3
• 极化性: 36.58433 Å^3
• 极化表面积: 71.25 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: 1.61
• LOG S: -3.2
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3