1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 417070
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(C)cccc3)CC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-3-22-13-15(12-20-22)17(23)21-10-8-19(9-11-21,18(24)25)26-16-7-5-4-6-14(16)2/h4-7,12-13H,3,8-11H2,1-2H3,(H,24,25)
• InChIKey: MYTXXFNKPVMUCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-ethylpyrazole-4-carbonyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3806086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1810153
• LogD (pH = 7.4): -1.4807203
• Log P: 1.9276693
• 摩尔折射率: 107.7316 cm^3
• 极化性: 36.493942 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: 1.45
• LOG S: -3.04
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5