4-(3-fluorophenoxy)-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 536243
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3cc(F)ccc3)CC2)cn(nc1)C
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)c1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C17H18FN3O4/c1-20-11-12(10-19-20)15(22)21-7-5-17(6-8-21,16(23)24)25-14-4-2-3-13(18)9-14/h2-4,9-11H,5-8H2,1H3,(H,23,24)
• InChIKey: VUPWRGXDMYTHJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-(1-methylpyrazole-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2506487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0329843
• LogD (pH = 7.4): -2.2366726
• Log P: 1.2001419
• 摩尔折射率: 98.1582 cm^3
• 极化性: 32.66026 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 0.56
• LOG S: -2.21
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4