1-(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: 477710
• 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)C(O)C)CC1
• Canonical SMILES: CCn1c(CN2CCC(CC2)n2nnc(c2)C(O)C)nc2c1cccc2
• InChI: InChI=1S/C19H26N6O/c1-3-24-18-7-5-4-6-16(18)20-19(24)13-23-10-8-15(9-11-23)25-12-17(14(2)26)21-22-25/h4-7,12,14-15,26H,3,8-11,13H2,1-2H3
• InChIKey: DKHNCQSLXPUQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(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: 1-(1-{1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 1-(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

Provided by Chembridge

• Log P: 0.56
• LOG S: -1.25
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 112.0525 cm^3
• 极化性: 39.834675 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.816681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26574028
• LogD (pH = 7.4): 1.3097717
• Log P: 1.5943043