{5-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 582160
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1(c(nnc1CO)C1CCN(Cc2csc3c2cccc3)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1csc2c1cccc2
• InChI: InChI=1S/C18H22N4OS/c1-21-17(11-23)19-20-18(21)13-6-8-22(9-7-13)10-14-12-24-16-5-3-2-4-15(14)16/h2-5,12-13,23H,6-11H2,1H3
• InChIKey: XWQWVHFTRRMAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol
• IUPAC传统名: {5-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methanol
• 别名: {5-[1-(1-benzothien-3-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.833875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6100417
• LogD (pH = 7.4): -0.061151873
• Log P: 1.6340053
• 摩尔折射率: 98.3883 cm^3
• 极化性: 38.004242 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.28
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4