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

• ChemBase编号: 417274
• 分子式: C22H30FN3O3
• 平均质量: 403.4903032
• 单一同位素质量: 403.22712006
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1)OC)F)CC
• InChI: InChI=1S/C22H30FN3O3/c1-5-26(6-2)22(27)17-8-7-11-25(13-17)14-19-15(3)29-21(24-19)16-9-10-18(23)20(12-16)28-4/h9-10,12,17H,5-8,11,13-14H2,1-4H3
• InChIKey: IJPWWTPFLGHENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[2-(4-fluoro-3-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): 0.25255275
• LogD (pH = 7.4): 2.0178986
• Log P: 2.7304115
• 摩尔折射率: 121.0595 cm^3
• 极化性: 42.793964 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: 3.33
• LOG S: -2.85
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4