1-(1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)propan-1-ol

• ChemBase编号: 357859
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1F)O
• InChI: InChI=1S/C18H23FN4O2/c1-2-17(24)13-7-9-22(10-8-13)18(25)16-12-23(21-20-16)11-14-5-3-4-6-15(14)19/h3-6,12-13,17,24H,2,7-11H2,1H3
• InChIKey: DLICINDFCKKELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)propan-1-ol
• IUPAC传统名: 1-(1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)propan-1-ol
• 别名: 1-(1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 14.955719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2890055
• LogD (pH = 7.4): 2.2890055
• Log P: 2.2890055
• 摩尔折射率: 104.1323 cm^3
• 极化性: 34.8002 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -4.2
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4