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

• ChemBase编号: 795362
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(Cc2onc(c2)C)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1onc(c1)C)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-13-11-14(25-19-13)12-20-9-7-18(8-10-20,17(21)22)24-16-6-4-3-5-15(16)23-2/h3-6,11H,7-10,12H2,1-2H3,(H,21,22)
• InChIKey: DECBNYAXQDFSLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2299597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1915741
• LogD (pH = 7.4): -1.3324578
• Log P: -1.1941402
• 摩尔折射率: 91.0835 cm^3
• 极化性: 35.114563 Å^3
• 极化表面积: 85.03 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: 7
• 质子供体: 1
• Log P: 1.55
• LOG S: -5.12
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 6