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

• ChemBase编号: 458652
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(F)cc3)CCC2)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C)C
• InChI: InChI=1S/C22H30FN3O2/c1-4-20-21(16(2)28-24-20)22(27)25(3)14-18-6-5-12-26(15-18)13-11-17-7-9-19(23)10-8-17/h7-10,18H,4-6,11-15H2,1-3H3
• InChIKey: NMJQQGXGXFTKGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19714114
• LogD (pH = 7.4): 1.828939
• Log P: 3.3520508
• 摩尔折射率: 110.4942 cm^3
• 极化性: 41.07514 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: 2.92
• LOG S: -4.59
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6