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

• ChemBase编号: 559627
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(nc(on1)CN1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-20-17-31(18-21(2)32-20)24-13-15-30(16-14-24)19-25-28-27(29-33-25)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,20-21,24,26H,13-19H2,1-2H3/t20-,21+
• InChIKey: TVKCFCZANTZCSU-OYRHEFFESA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-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): 1.4301645
• LogD (pH = 7.4): 3.345998
• Log P: 4.4664903
• 摩尔折射率: 131.9228 cm^3
• 极化性: 50.767006 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.9
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6