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

• ChemBase编号: 536689
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC(n2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C19H26N6O/c1-2-24-18-6-4-3-5-17(18)20-19(24)14-23-10-7-16(8-11-23)25-13-15(9-12-26)21-22-25/h3-6,13,16,26H,2,7-12,14H2,1H3
• InChIKey: OAWFXURFGHEOAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.652808
• LogD (pH = 7.4): 0.9494811
• Log P: 1.2625527
• 摩尔折射率: 112.258 cm^3
• 极化性: 39.76109 Å^3
• 极化表面积: 72.0 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: 0.24
• LOG S: -2.3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6