1-[3-(3-fluorophenyl)propanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 378890
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CCc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C18H20FN3O3/c19-15-4-1-3-14(13-15)5-6-16(23)21-11-7-18(8-12-21,17(24)25)22-10-2-9-20-22/h1-4,9-10,13H,5-8,11-12H2,(H,24,25)
• InChIKey: SNSQPGMLPMYUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)propanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(3-fluorophenyl)propanoyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[3-(3-fluorophenyl)propanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6203074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.107428424
• LogD (pH = 7.4): -1.5584713
• Log P: 1.6519402
• 摩尔折射率: 100.3474 cm^3
• 极化性: 34.030636 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.55
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5