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

• ChemBase编号: 328793
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N2CCCCC2)CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCC(CC1)C(=O)N1CCCCC1)F
• InChI: InChI=1S/C23H30FN3O3/c1-16-21(25-22(30-16)19-14-18(29-2)6-7-20(19)24)15-26-12-8-17(9-13-26)23(28)27-10-4-3-5-11-27/h6-7,14,17H,3-5,8-13,15H2,1-2H3
• InChIKey: SKBDHIKOGZSQBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6135617
• LogD (pH = 7.4): 2.2918234
• Log P: 2.7112544
• 摩尔折射率: 123.8583 cm^3
• 极化性: 43.91679 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.17
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4