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

• ChemBase编号: 439763
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(F)cc3)CCC2)C)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C21H28FN3O2/c1-15-20(16(2)27-23-15)21(26)24(3)13-18-5-4-11-25(14-18)12-10-17-6-8-19(22)9-7-17/h6-9,18H,4-5,10-14H2,1-3H3
• InChIKey: NGTAMYXVNYFUHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5038264
• LogD (pH = 7.4): 1.1276522
• Log P: 2.651515
• 摩尔折射率: 105.8673 cm^3
• 极化性: 39.239277 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: 2.39
• LOG S: -5.39
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6