N-(4-fluorophenyl)-4-{[4-(piperazin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase编号: 673986
• 分子式: C20H28FN7O
• 平均质量: 401.4810232
• 单一同位素质量: 401.23393677
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2ccc(F)cc2)CC1)CN1CCNCC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)CN1CCNCC1)Nc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN7O/c21-17-1-3-18(4-2-17)23-20(29)27-9-5-16(6-10-27)13-28-15-19(24-25-28)14-26-11-7-22-8-12-26/h1-4,15-16,22H,5-14H2,(H,23,29)
• InChIKey: KVVNOJYVKFLIDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.717532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.845152
• LogD (pH = 7.4): -0.5323484
• Log P: 1.2718724
• 摩尔折射率: 121.9828 cm^3
• 极化性: 41.489147 Å^3
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.81
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 5