N,N-diethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 715966
• 分子式: C22H30FN3O3
• 平均质量: 403.4903032
• 单一同位素质量: 403.22712006
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N(CC)CC)CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1nc(oc1C)c1cc(OC)ccc1F)CC
• InChI: InChI=1S/C22H30FN3O3/c1-5-26(6-2)22(27)16-9-11-25(12-10-16)14-20-15(3)29-21(24-20)18-13-17(28-4)7-8-19(18)23/h7-8,13,16H,5-6,9-12,14H2,1-4H3
• InChIKey: OAIFJPXLTRVVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: N,N-diethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47681177
• LogD (pH = 7.4): 2.1550732
• Log P: 2.5745041
• 摩尔折射率: 121.2135 cm^3
• 极化性: 42.801613 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.8
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4