N-[2-(dimethylamino)ethyl]-N-methyl-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-3-amine

• ChemBase编号: 662806
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(C(=O)N2CC(N(CCN(C)C)C)CCC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCCC(C1)N(CCN(C)C)C
• InChI: InChI=1S/C17H30N4O2/c1-5-7-16-15(12-18-23-16)17(22)21-9-6-8-14(13-21)20(4)11-10-19(2)3/h12,14H,5-11,13H2,1-4H3
• InChIKey: ZEVPUYUKYWTJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-{1-[(5-propyl-4-isoxazolyl)carbonyl]-3-piperidinyl}-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2315226
• LogD (pH = 7.4): -0.6024221
• Log P: 1.3052896
• 摩尔折射率: 93.8959 cm^3
• 极化性: 35.342106 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.09
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7