1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 489412
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(N=C(CC1)C)CC(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CN1CCC(=N1)C
• InChI: InChI=1S/C18H23N3O4/c1-14-7-10-21(19-14)13-16(22)20-11-8-18(9-12-20,17(23)24)25-15-5-3-2-4-6-15/h2-6H,7-13H2,1H3,(H,23,24)
• InChIKey: OSWJHAREYMNPEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7383425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4934695
• LogD (pH = 7.4): -2.9395292
• Log P: -0.13403429
• 摩尔折射率: 91.2944 cm^3
• 极化性: 35.559174 Å^3
• 极化表面积: 82.44 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: 6
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 5