4-(3-methylphenoxy)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 682730
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: n1c(occ1CN1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1)C(C)C
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)Cc1coc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-14(2)18-21-16(13-25-18)12-22-9-7-20(8-10-22,19(23)24)26-17-6-4-5-15(3)11-17/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,23,24)
• InChIKey: TZXHLMZPNUZNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4103067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51737255
• LogD (pH = 7.4): 0.10273732
• Log P: 0.51917243
• 摩尔折射率: 97.5798 cm^3
• 极化性: 38.001823 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -6.19
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6