2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 636437
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: c1(nc(nn1CCO)CC1CCN(CC1)C)CN1CCCCCC1
• Canonical SMILES: OCCn1nc(nc1CN1CCCCCC1)CC1CCN(CC1)C
• InChI: InChI=1S/C18H33N5O/c1-21-10-6-16(7-11-21)14-17-19-18(23(20-17)12-13-24)15-22-8-4-2-3-5-9-22/h16,24H,2-15H2,1H3
• InChIKey: VJRNIEFUEZFOFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{5-(azepan-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.385535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5001304
• LogD (pH = 7.4): -0.31798825
• Log P: 1.4228235
• 摩尔折射率: 109.9663 cm^3
• 极化性: 37.771374 Å^3
• 极化表面积: 57.42 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: 1.7
• LOG S: -2.09
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6