(2R,6S)-4-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine

• ChemBase编号: 849562
• 分子式: C23H32FN3O3
• 平均质量: 417.5168832
• 单一同位素质量: 417.24277012
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C23H32FN3O3/c1-15-12-27(13-16(2)29-15)19-7-9-26(10-8-19)14-21-17(3)30-23(25-21)18-5-6-20(24)22(11-18)28-4/h5-6,11,15-16,19H,7-10,12-14H2,1-4H3/t15-,16+
• InChIKey: ALDMBOJURUXUNH-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7763198
• LogD (pH = 7.4): 1.4794065
• Log P: 2.7888238
• 摩尔折射率: 125.082 cm^3
• 极化性: 44.908524 Å^3
• 极化表面积: 50.97 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: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.13
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 4