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

• ChemBase编号: 735760
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)CN2N=C(CC2)C)CC1
• Canonical SMILES: CC1=NN(CC1)CC(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-14-5-3-4-6-16(14)26-19(18(24)25)8-11-21(12-9-19)17(23)13-22-10-7-15(2)20-22/h3-6H,7-13H2,1-2H3,(H,24,25)
• InChIKey: ZGNSPQOLZLVXAG-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-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.805476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8974063
• LogD (pH = 7.4): -2.3942306
• Log P: 0.38698205
• 摩尔折射率: 96.3356 cm^3
• 极化性: 37.319336 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: 0.34
• LOG S: -3.42
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 5