2-[5-(1-{[(3-fluorophenyl)carbamoyl]carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid

• ChemBase编号: 390829
• 分子式: C18H19FN4O4
• 平均质量: 374.3662632
• 单一同位素质量: 374.13903333
• SMILES: C(=O)(C(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1)Nc1cc(F)ccc1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C18H19FN4O4/c19-12-2-1-3-13(8-12)20-17(26)18(27)23-6-4-11(5-7-23)15-9-14(21-22-15)10-16(24)25/h1-3,8-9,11H,4-7,10H2,(H,20,26)(H,21,22)(H,24,25)
• InChIKey: BWYVKCLMYHQZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{[(3-fluorophenyl)carbamoyl]carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid
• IUPAC传统名: [5-(1-{[(3-fluorophenyl)carbamoyl]carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid
• 别名: (5-{1-[[(3-fluorophenyl)amino](oxo)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.059619
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.06147505
• LogD (pH = 7.4): -1.7316458
• Log P: 1.394681
• 摩尔折射率: 95.911 cm^3
• 极化性: 35.313484 Å^3
• 极化表面积: 115.39 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: 3
• Log P: 0.6
• LOG S: -2.44
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 5