N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 320236
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(noc(c1)C)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C20H26FN3O2/c1-15-12-19(22-26-15)20(25)23(2)13-16-6-5-10-24(14-16)11-9-17-7-3-4-8-18(17)21/h3-4,7-8,12,16H,5-6,9-11,13-14H2,1-2H3
• InChIKey: DSYKOQFGYSKPAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0027095382
• LogD (pH = 7.4): 1.747701
• Log P: 2.9059951
• 摩尔折射率: 100.9038 cm^3
• 极化性: 37.48683 Å^3
• 极化表面积: 49.58 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: 2.12
• LOG S: -3.51
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6