2-(dimethyl-1,2-oxazol-4-yl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide

• ChemBase编号: 380306
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: c1(CC(=O)N(CC2CCN(CCc3ccc(F)cc3)CC2)C)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C22H30FN3O2/c1-16-21(17(2)28-24-16)14-22(27)25(3)15-19-9-12-26(13-10-19)11-8-18-4-6-20(23)7-5-18/h4-7,19H,8-15H2,1-3H3
• InChIKey: KBFOUDBSIWKBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5824078
• LogD (pH = 7.4): 1.0357434
• Log P: 2.5901237
• 摩尔折射率: 110.0175 cm^3
• 极化性: 41.279247 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.8
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7