1-(2-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]formamido}ethyl)piperidine-3-carboxamide

• ChemBase编号: 787466
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN5O2/c19-14-5-3-12(4-6-14)15-10-16(23-22-15)18(26)21-7-9-24-8-1-2-13(11-24)17(20)25/h3-6,10,13H,1-2,7-9,11H2,(H2,20,25)(H,21,26)(H,22,23)
• InChIKey: QBMQHNCRNYFLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]formamido}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[5-(4-fluorophenyl)-2H-pyrazol-3-yl]formamido}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-({[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}amino)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.4534
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.68912
• LogD (pH = 7.4): 0.07990759
• Log P: 0.7006382
• 摩尔折射率: 96.6478 cm^3
• 极化性: 37.33415 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.77
• LOG S: -2.47
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6