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

• ChemBase编号: 513518
• 分子式: C23H25ClFN5O
• 平均质量: 441.9289032
• 单一同位素质量: 441.17316635
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H25ClFN5O/c24-21-14-20(25)7-6-19(21)15-30-16-22(27-28-30)23(31)26-10-13-29-11-8-18(9-12-29)17-4-2-1-3-5-17/h1-7,14,16,18H,8-13,15H2,(H,26,31)
• InChIKey: GRGKWQDUVQXGIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-[2-(4-phenyl-1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.706332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8051165
• LogD (pH = 7.4): 3.565403
• Log P: 4.2414503
• 摩尔折射率: 131.36 cm^3
• 极化性: 45.221527 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: 4.36
• LOG S: -5.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7