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

• ChemBase编号: 393909
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)ncoc1C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ncoc1C)C
• InChI: InChI=1S/C17H25N5O2/c1-13-15(19-12-24-13)17(23)22-7-4-5-14(11-22)16-18-6-8-21(16)10-9-20(2)3/h6,8,12,14H,4-5,7,9-11H2,1-3H3
• InChIKey: MXFODTOOELRWRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0137155
• LogD (pH = 7.4): -1.0582428
• Log P: 0.4710662
• 摩尔折射率: 92.3704 cm^3
• 极化性: 34.643166 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.19
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5