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

• ChemBase编号: 439462
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(occ1CN1CCC(C(=O)O)(Oc2c(nccc2)C)CC1)C(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1coc(n1)C(C)C)Oc1cccnc1C
• InChI: InChI=1S/C19H25N3O4/c1-13(2)17-21-15(12-25-17)11-22-9-6-19(7-10-22,18(23)24)26-16-5-4-8-20-14(16)3/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,23,24)
• InChIKey: GYXNTPBYHYPJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-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-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1038485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.19623
• LogD (pH = 7.4): -1.4248687
• Log P: -1.061362
• 摩尔折射率: 94.9732 cm^3
• 极化性: 37.1297 Å^3
• 极化表面积: 88.69 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: 1.64
• LOG S: -5.29
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6