3-{4-[5-(3-fluorobenzamido)-1H-pyrazol-1-yl]piperidin-1-yl}propanoic acid

• ChemBase编号: 426392
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(n(ncc1)C1CCN(CCC(=O)O)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: OC(=O)CCN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O3/c19-14-3-1-2-13(12-14)18(26)21-16-4-8-20-23(16)15-5-9-22(10-6-15)11-7-17(24)25/h1-4,8,12,15H,5-7,9-11H2,(H,21,26)(H,24,25)
• InChIKey: AIIFMQPIGLKNGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[5-(3-fluorobenzamido)-1H-pyrazol-1-yl]piperidin-1-yl}propanoic acid
• IUPAC传统名: 3-{4-[5-(3-fluorobenzamido)pyrazol-1-yl]piperidin-1-yl}propanoic acid
• 别名: 3-(4-{5-[(3-fluorobenzoyl)amino]-1H-pyrazol-1-yl}piperidin-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.093995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2648984
• LogD (pH = 7.4): -1.2689972
• Log P: -1.2640771
• 摩尔折射率: 106.1997 cm^3
• 极化性: 35.452133 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.45
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6