dimethyl({2-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-2-yl]ethyl})amine

• ChemBase编号: 484278
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(C(=O)N2C(CCN(C)C)CCCC2)onc(c1)C
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1onc(c1)C)C
• InChI: InChI=1S/C14H23N3O2/c1-11-10-13(19-15-11)14(18)17-8-5-4-6-12(17)7-9-16(2)3/h10,12H,4-9H2,1-3H3
• InChIKey: YSVYFQKRLQQSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-2-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-2-yl]ethyl})amine
• 别名: N,N-dimethyl-2-{1-[(3-methyl-5-isoxazolyl)carbonyl]-2-piperidinyl}ethanamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: -0.34
• LOG S: -2.15
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): -2.6353657
• LogD (pH = 7.4): -1.1815761
• Log P: 0.6758924
• 摩尔折射率: 75.5375 cm^3
• 极化性: 28.302395 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0