2-methylpropyl 4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxylate

• ChemBase编号: 720908
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)OCC(C)C
• Canonical SMILES: CC(COC(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C16H24N2O3/c1-12(2)11-21-15(19)18-8-6-16(20,7-9-18)14-5-4-13(3)10-17-14/h4-5,10,12,20H,6-9,11H2,1-3H3
• InChIKey: AHMJXYWSIFSGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxylate
• IUPAC传统名: 2-methylpropyl 4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxylate
• 别名: isobutyl 4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.397354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8099691
• LogD (pH = 7.4): 1.9268254
• Log P: 1.9285588
• 摩尔折射率: 80.3659 cm^3
• 极化性: 31.40682 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.65
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4