1-[(4-fluorophenyl)methyl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 541578
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C21H28FN5O/c22-18-8-6-17(7-9-18)14-27-15-19(24-25-27)20(28)23-16-21(10-2-3-11-21)26-12-4-1-5-13-26/h6-9,15H,1-5,10-14,16H2,(H,23,28)
• InChIKey: VVEBMYOSAHUFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.29392797
• LogD (pH = 7.4): 1.8871267
• Log P: 3.495053
• 摩尔折射率: 118.2144 cm^3
• 极化性: 40.457813 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.699955
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 3.61
• LOG S: -5.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1