N-[(3-fluorophenyl)methyl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 597354
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(C(=O)NCc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C21H22FN5O/c22-18-8-4-5-16(13-18)14-23-21(28)26-11-9-19(10-12-26)27-15-20(24-25-27)17-6-2-1-3-7-17/h1-8,13,15,19H,9-12,14H2,(H,23,28)
• InChIKey: DIQBFVUAZQYVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-4-(4-phenyl-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• 别名: N-(3-fluorobenzyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.305623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0643108
• LogD (pH = 7.4): 3.0643117
• Log P: 3.0643117
• 摩尔折射率: 116.2073 cm^3
• 极化性: 40.95859 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.41
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4