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

• ChemBase编号: 327827
• 分子式: C19H24FN7O2
• 平均质量: 401.4379632
• 单一同位素质量: 401.19755126
• SMILES: n1n(cc(n1)CN1CC(=O)NCC1)C1CCN(C(=O)Nc2ccc(F)cc2)CC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)C1CCN(CC1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN7O2/c20-14-1-3-15(4-2-14)22-19(29)26-8-5-17(6-9-26)27-12-16(23-24-27)11-25-10-7-21-18(28)13-25/h1-4,12,17H,5-11,13H2,(H,21,28)(H,22,29)
• InChIKey: DVCGHSGTZKXOGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4108095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.04655485
• LogD (pH = 7.4): 0.07008294
• Log P: 0.070391886
• 摩尔折射率: 117.2439 cm^3
• 极化性: 39.478436 Å^3
• 极化表面积: 95.39 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: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.3
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 4