1-[(4-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 387617
• 分子式: C23H25ClFN5O
• 平均质量: 441.9289032
• 单一同位素质量: 441.17316635
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCC(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCCC1)CNC(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClFN5O/c24-19-8-4-17(5-9-19)15-30-16-21(27-28-30)23(31)26-14-22(29-12-2-1-3-13-29)18-6-10-20(25)11-7-18/h4-11,16,22H,1-3,12-15H2,(H,26,31)
• InChIKey: AXZSQEPUJYOBBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[2-(4-fluorophenyl)-2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.698205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7474444
• LogD (pH = 7.4): 4.3228507
• Log P: 4.6048675
• 摩尔折射率: 130.9992 cm^3
• 极化性: 45.282715 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.46
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7