4-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 407652
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H23N3O3/c1-21-12-14(11-20-21)4-9-18(23)22-10-2-3-17(13-22)15-5-7-16(8-6-15)19(24)25/h5-8,11-12,17H,2-4,9-10,13H2,1H3,(H,24,25)
• InChIKey: KMPQEIXHSQVXED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0700502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68543315
• LogD (pH = 7.4): -0.9886725
• Log P: 2.1305583
• 摩尔折射率: 106.4504 cm^3
• 极化性: 36.038155 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: 2.14
• LOG S: -3.52
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5