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

• ChemBase编号: 714970
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CCc1c(C)noc1C
• InChI: InChI=1S/C22H30N2O2/c1-16-7-4-5-9-20(16)11-10-19-8-6-14-24(15-19)22(25)13-12-21-17(2)23-26-18(21)3/h4-5,7,9,19H,6,8,10-15H2,1-3H3
• InChIKey: RRZUGADADUYLEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.143097
• LogD (pH = 7.4): 4.1431503
• Log P: 4.143151
• 摩尔折射率: 105.7172 cm^3
• 极化性: 40.010933 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -5.23
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6