1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 547069
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C1(C(=O)O)(Oc2ccc(cc2)C)CCN(Cc2onc(c2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)Cc1onc(c1)C)C(=O)O
• InChI: InChI=1S/C18H22N2O4/c1-13-3-5-15(6-4-13)23-18(17(21)22)7-9-20(10-8-18)12-16-11-14(2)19-24-16/h3-6,11H,7-10,12H2,1-2H3,(H,21,22)
• InChIKey: BHOMLDWDTIGAQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(3-methylisoxazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4122539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5183443
• LogD (pH = 7.4): -0.6350338
• Log P: -0.5203316
• 摩尔折射率: 89.6615 cm^3
• 极化性: 34.33088 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.55
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5