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

• ChemBase编号: 849802
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)c(onc1C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C18H27N5O2/c1-13-16(14(2)25-20-13)18(24)23-8-5-6-15(12-23)17-19-7-9-22(17)11-10-21(3)4/h7,9,15H,5-6,8,10-12H2,1-4H3
• InChIKey: GPMPXNIUDDJMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(3,5-dimethylisoxazol-4-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.845551
• LogD (pH = 7.4): -0.8900691
• Log P: 0.6392401
• 摩尔折射率: 98.0665 cm^3
• 极化性: 36.39998 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: -0.44
• LOG S: -2.65
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5