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

• ChemBase编号: 838264
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1nc(cn1CC1CN(Cc2c3c(ncc2)cccc3)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C20H25N5O/c26-11-8-18-15-25(23-22-18)13-16-4-3-10-24(12-16)14-17-7-9-21-20-6-2-1-5-19(17)20/h1-2,5-7,9,15-16,26H,3-4,8,10-14H2
• InChIKey: KWBAAHFWTYOPFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3651128
• LogD (pH = 7.4): 0.021943046
• Log P: 1.9824563
• 摩尔折射率: 113.0157 cm^3
• 极化性: 40.308098 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