3-[2-(1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)ethyl]phenol

• ChemBase编号: 364298
• 分子式: C23H24ClFN4O2
• 平均质量: 442.9136632
• 单一同位素质量: 442.15718193
• SMILES: c1(C(=O)N2C(CCc3cc(O)ccc3)CCCC2)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C23H24ClFN4O2/c24-21-13-18(25)9-8-17(21)14-28-15-22(26-27-28)23(31)29-11-2-1-5-19(29)10-7-16-4-3-6-20(30)12-16/h3-4,6,8-9,12-13,15,19,30H,1-2,5,7,10-11,14H2
• InChIKey: IEQGMBFUDKSKFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.465649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2395167
• LogD (pH = 7.4): 5.2358675
• Log P: 5.2395635
• 摩尔折射率: 129.2137 cm^3
• 极化性: 44.402866 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.01
• LOG S: -6.41
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6