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

• ChemBase编号: 823826
• 分子式: C17H22F2N4O
• 平均质量: 336.3795864
• 单一同位素质量: 336.17616778
• SMILES: n1nc(cn1CC1CCN(Cc2c(c(F)ccc2)F)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H22F2N4O/c18-16-3-1-2-14(17(16)19)11-22-7-4-13(5-8-22)10-23-12-15(6-9-24)20-21-23/h1-3,12-13,24H,4-11H2
• InChIKey: PNENEHKJQNFEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 2-[1-({1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]ethanol
• 别名: 2-(1-{[1-(2,3-difluorobenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04931521
• LogD (pH = 7.4): 1.6981237
• Log P: 2.0686488
• 摩尔折射率: 99.626 cm^3
• 极化性: 33.076805 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.59
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6