1-(1-ethyl-1H-pyrazole-3-carbonyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 379146
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(nn(cc1)CC)C(=O)N1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC(CC1)(Oc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-3-22-10-7-16(20-22)17(23)21-11-8-19(9-12-21,18(24)25)26-15-6-4-5-14(2)13-15/h4-7,10,13H,3,8-9,11-12H2,1-2H3,(H,24,25)
• InChIKey: CLXAFCPLIJRUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-3-carbonyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-ethylpyrazole-3-carbonyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.401723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22734699
• LogD (pH = 7.4): -1.0890247
• Log P: 2.3135197
• 摩尔折射率: 107.3596 cm^3
• 极化性: 36.497093 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: 0.83
• LOG S: -2.52
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5