1-[(3-acetylphenyl)methyl]-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 346255
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(CC1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccc(c1)C(=O)C)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-16(26)18-7-5-6-17(14-18)15-24-12-9-22(10-13-24,20(27)28)25-11-8-19(23-25)21(2,3)4/h5-8,11,14H,9-10,12-13,15H2,1-4H3,(H,27,28)
• InChIKey: FPIYXHDKKMBHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-acetylphenyl)methyl]-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-acetylphenyl)methyl]-4-(3-tert-butylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3-acetylbenzyl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4374864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62281626
• LogD (pH = 7.4): 0.52877986
• Log P: 0.6218591
• 摩尔折射率: 119.8462 cm^3
• 极化性: 41.945976 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.66
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6