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

• ChemBase编号: 776940
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: C1(C(=O)O)(CN(Cc2cc(no2)C2CCCCC2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1onc(c1)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H30N2O4/c1-24-11-9-19(18(22)23)8-5-10-21(14-19)13-16-12-17(20-25-16)15-6-3-2-4-7-15/h12,15H,2-11,13-14H2,1H3,(H,22,23)
• InChIKey: JNAMGKOIPIFHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(3-cyclohexyl-5-isoxazolyl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.44581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15152845
• LogD (pH = 7.4): 0.13425206
• Log P: 0.15311548
• 摩尔折射率: 95.7237 cm^3
• 极化性: 36.995853 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 2.39
• LOG S: -5.87
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7