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

• ChemBase编号: 540459
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1nc(cn1CC1CCN(C(=O)C2Cc3c(C2)cccc3)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O2/c25-10-7-19-14-24(22-21-19)13-15-5-8-23(9-6-15)20(26)18-11-16-3-1-2-4-17(16)12-18/h1-4,14-15,18,25H,5-13H2
• InChIKey: LAYRTAQEOSNUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2,3-dihydro-1H-indene-2-carbonyl)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-indene-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(2,3-dihydro-1H-inden-2-ylcarbonyl)-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): 1.7126832
• LogD (pH = 7.4): 1.7126876
• Log P: 1.7126877
• 摩尔折射率: 111.3872 cm^3
• 极化性: 38.168236 Å^3
• 极化表面积: 71.25 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: -0.31
• LOG S: -2.83
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5