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

• ChemBase编号: 352202
• 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)CN1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1)OC)F)CC
• InChI: InChI=1S/C22H30FN3O3/c1-5-26(6-2)22(27)16-9-11-25(12-10-16)14-19-15(3)29-21(24-19)17-7-8-18(23)20(13-17)28-4/h7-8,13,16H,5-6,9-12,14H2,1-4H3
• InChIKey: CBJXMERLGDKHMH-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-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: N,N-diethyl-1-{[2-(4-fluoro-3-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): 0.41132262
• LogD (pH = 7.4): 2.1111612
• Log P: 2.5745041
• 摩尔折射率: 121.2135 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: 2.14
• LOG S: -3.1
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4