1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 601318
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c(onc1C)C)CN1CCC(C(=O)O)(Oc2cnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)Cc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-12-4-5-15(10-19-12)24-18(17(22)23)6-8-21(9-7-18)11-16-13(2)20-25-14(16)3/h4-5,10H,6-9,11H2,1-3H3,(H,22,23)
• InChIKey: YPHTYKOOINSFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3204384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9832784
• LogD (pH = 7.4): -1.9090675
• Log P: -1.869877
• 摩尔折射率: 92.3271 cm^3
• 极化性: 35.221676 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.15
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5