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

• ChemBase编号: 327270
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(onc1C)C)CCC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)CCc1c(C)noc1C
• InChI: InChI=1S/C19H28N4O2/c1-14-18(15(2)25-21-14)7-8-19(24)23-11-5-4-6-17(23)9-12-22-13-10-20-16(22)3/h10,13,17H,4-9,11-12H2,1-3H3
• InChIKey: NNDUXTSHBJIZMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37860963
• LogD (pH = 7.4): 1.1465888
• Log P: 1.3915337
• 摩尔折射率: 97.8242 cm^3
• 极化性: 36.915672 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.11
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6