N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 411171
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(F)cc3)CC2)C)c(nco1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ocnc1C)C
• InChI: InChI=1S/C20H26FN3O2/c1-15-19(26-14-22-15)20(25)23(2)13-17-8-11-24(12-9-17)10-7-16-3-5-18(21)6-4-16/h3-6,14,17H,7-13H2,1-2H3
• InChIKey: MKKYNEDDNGFYES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.26474
• LogD (pH = 7.4): 0.3533644
• Log P: 1.907744
• 摩尔折射率: 99.9613 cm^3
• 极化性: 37.48157 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: 1.7
• LOG S: -2.96
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6