dimethyl({2-[1-(5-phenyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]ethyl})amine

• ChemBase编号: 575478
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2C(CCN(C)C)CCCC2)c(ocn1)c1ccccc1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1ncoc1c1ccccc1)C
• InChI: InChI=1S/C19H25N3O2/c1-21(2)13-11-16-10-6-7-12-22(16)19(23)17-18(24-14-20-17)15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3
• InChIKey: XQAJMHRDBOWIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[1-(5-phenyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[1-(5-phenyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]ethyl})amine
• 别名: N,N-dimethyl-2-{1-[(5-phenyl-1,3-oxazol-4-yl)carbonyl]-2-piperidinyl}ethanamine

理论计算性质

JChem

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1563132
• LogD (pH = 7.4): 0.29747534
• Log P: 2.154944
• 摩尔折射率: 94.9776 cm^3
• 极化性: 37.48545 Å^3

Provided by Chembridge

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.36