2,2-dimethyl-N-[(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]propanamide

• ChemBase编号: 488223
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: n1c(occ1CN1CCC(CNC(=O)C(C)(C)C)CC1)C(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(CC1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C18H31N3O2/c1-13(2)16-20-15(12-23-16)11-21-8-6-14(7-9-21)10-19-17(22)18(3,4)5/h12-14H,6-11H2,1-5H3,(H,19,22)
• InChIKey: RVFWENLRTCZKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]propanamide
• IUPAC传统名: N-({1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-({1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}methyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.232239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99482983
• LogD (pH = 7.4): 2.4202628
• Log P: 2.5947542
• 摩尔折射率: 91.776 cm^3
• 极化性: 35.855835 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.66
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6