1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 529325
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: n1(CC(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)nccc1C
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)Cn1nccc1C
• InChI: InChI=1S/C18H21N3O4/c1-14-7-10-19-21(14)13-16(22)20-11-8-18(9-12-20,17(23)24)25-15-5-3-2-4-6-15/h2-7,10H,8-9,11-13H2,1H3,(H,23,24)
• InChIKey: OHJOPGVLTCHUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(5-methylpyrazol-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4425912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0307437
• LogD (pH = 7.4): -2.3307302
• Log P: 0.81965494
• 摩尔折射率: 101.9199 cm^3
• 极化性: 34.939857 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 1.93
• LOG S: -3.35
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5