2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 496191
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(CC(=O)N2CC(Cn3c(ncc3)C)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1C)Cc1c(C)noc1C
• InChI: InChI=1S/C17H24N4O2/c1-12-16(13(2)23-19-12)9-17(22)21-7-4-5-15(11-21)10-20-8-6-18-14(20)3/h6,8,15H,4-5,7,9-11H2,1-3H3
• InChIKey: NDGRAJGENXOXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}ethanone
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5254739
• LogD (pH = 7.4): 0.24302398
• Log P: 0.48719123
• 摩尔折射率: 88.6968 cm^3
• 极化性: 33.242054 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.02
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4