1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 713151
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1([nH]nc(c1)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1)C(C)(C)C
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C21H29N3O4/c1-20(2,3)18-13-15(22-23-18)14-24-11-9-21(10-12-24,19(25)26)28-17-8-6-5-7-16(17)27-4/h5-8,13H,9-12,14H2,1-4H3,(H,22,23)(H,25,26)
• InChIKey: YHCIVXMRTOUCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9207363
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2517195
• LogD (pH = 7.4): -0.13997312
• Log P: 0.25731093
• 摩尔折射率: 106.8811 cm^3
• 极化性: 41.42216 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.02
• LOG S: -6.67
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 7