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

• ChemBase编号: 365425
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: n1nc(cn1CC1CCN(Cc2sc3c(c2)cccc3)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H24N4OS/c24-10-7-17-13-23(21-20-17)12-15-5-8-22(9-6-15)14-18-11-16-3-1-2-4-19(16)25-18/h1-4,11,13,15,24H,5-10,12,14H2
• InChIKey: RRDSBXSRKIDPBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52354497
• LogD (pH = 7.4): 0.9232897
• Log P: 2.7917092
• 摩尔折射率: 112.3174 cm^3
• 极化性: 39.849224 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.63
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6