1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(2-phenylethyl)piperidine

• ChemBase编号: 665239
• 分子式: C23H24ClFN4O
• 平均质量: 426.9142632
• 单一同位素质量: 426.16226731
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H24ClFN4O/c24-21-14-20(25)9-8-19(21)15-29-16-22(26-27-29)23(30)28-12-10-18(11-13-28)7-6-17-4-2-1-3-5-17/h1-5,8-9,14,16,18H,6-7,10-13,15H2
• InChIKey: AXOVOENKJVDISA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.335619
• LogD (pH = 7.4): 5.335619
• Log P: 5.335619
• 摩尔折射率: 127.4396 cm^3
• 极化性: 43.693176 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -6.43
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6