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

• ChemBase编号: 313980
• 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)CN1CC(C(=O)N(CC)CC)CCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1F)OC)CC
• InChI: InChI=1S/C22H30FN3O3/c1-5-26(6-2)22(27)16-8-7-11-25(13-16)14-20-15(3)29-21(24-20)18-10-9-17(28-4)12-19(18)23/h9-10,12,16H,5-8,11,13-14H2,1-4H3
• InChIKey: RGLTXRFAEREOPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3124503
• LogD (pH = 7.4): 2.0701764
• Log P: 2.7304115
• 摩尔折射率: 121.0595 cm^3
• 极化性: 42.79843 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: 3.53
• LOG S: -2.6
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4