2-(1-{[1-(quinolin-5-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 630279
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1nc(cn1CC1CCN(Cc2c3c(nccc3)ccc2)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H25N5O/c26-12-8-18-15-25(23-22-18)13-16-6-10-24(11-7-16)14-17-3-1-5-20-19(17)4-2-9-21-20/h1-5,9,15-16,26H,6-8,10-14H2
• InChIKey: GNMBTZRGVHUYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(quinolin-5-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(quinolin-5-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(5-quinolinylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3967216
• LogD (pH = 7.4): 0.010087145
• Log P: 1.9408995
• 摩尔折射率: 113.1145 cm^3
• 极化性: 40.30808 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.42
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6