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

• ChemBase编号: 605436
• 分子式: C20H28FN7O
• 平均质量: 401.4810232
• 单一同位素质量: 401.23393677
• SMILES: n1n(cc(n1)CN1CCNCC1)C1CCN(C(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1CCC(CC1)n1nnc(c1)CN1CCNCC1
• InChI: InChI=1S/C20H28FN7O/c21-17-3-1-16(2-4-17)13-23-20(29)27-9-5-19(6-10-27)28-15-18(24-25-28)14-26-11-7-22-8-12-26/h1-4,15,19,22H,5-14H2,(H,23,29)
• InChIKey: QBAGDQCGIOZNGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5985208
• LogD (pH = 7.4): -1.2858386
• Log P: 0.5181764
• 摩尔折射率: 120.219 cm^3
• 极化性: 41.576077 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: 0.49
• LOG S: -2.55
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 5