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

• ChemBase编号: 711047
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1nc(cn1CC1CCN(C2Cc3c(C2)cccc3)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4O/c24-10-7-18-14-23(21-20-18)13-15-5-8-22(9-6-15)19-11-16-3-1-2-4-17(16)12-19/h1-4,14-15,19,24H,5-13H2
• InChIKey: RZWHCQQGZBVQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(2,3-dihydro-1H-inden-2-yl)-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): -1.2476168
• LogD (pH = 7.4): -0.08752351
• Log P: 2.1715617
• 摩尔折射率: 106.928 cm^3
• 极化性: 36.483707 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.28
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5