1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 752388
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(nc(on1)CCC(=O)N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1)c1occc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H28N4O4/c1-14-12-24(13-15(2)27-14)16-7-9-23(10-8-16)19(25)6-5-18-21-20(22-28-18)17-4-3-11-26-17/h3-4,11,14-16H,5-10,12-13H2,1-2H3/t14-,15+
• InChIKey: GIYGLPJBZFWYKG-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: (2R*,6S*)-4-(1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-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): -1.0473691
• LogD (pH = 7.4): 0.73026615
• Log P: 1.4496331
• 摩尔折射率: 114.7889 cm^3
• 极化性: 40.389343 Å^3
• 极化表面积: 84.84 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: 7
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.59
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 5