N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 638228
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: N1=C(CC(O1)CNC(=O)CC1CCN(CC1)C(C)C)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C16H29N3O2/c1-4-14-10-15(21-18-14)11-17-16(20)9-13-5-7-19(8-6-13)12(2)3/h12-13,15H,4-11H2,1-3H3,(H,17,20)
• InChIKey: JXVBJAIYXXJECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-(1-isopropylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.976022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6952633
• LogD (pH = 7.4): -0.2620417
• Log P: 1.6628381
• 摩尔折射率: 83.7986 cm^3
• 极化性: 32.896866 Å^3
• 极化表面积: 53.93 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: 1.27
• LOG S: -2.44
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6