1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 597718
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(nc(on1)CCC(=O)N1C[C@H](C[C@@H](C1)CO)CN(C)C)c1occc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H26N4O4/c1-21(2)9-13-8-14(12-23)11-22(10-13)17(24)6-5-16-19-18(20-26-16)15-4-3-7-25-15/h3-4,7,13-14,23H,5-6,8-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: SGRWVQCEAOZACC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: ((3S*,5R*)-5-[(dimethylamino)methyl]-1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0722415
• LogD (pH = 7.4): -1.6861098
• Log P: 0.4144777
• 摩尔折射率: 107.8975 cm^3
• 极化性: 37.36933 Å^3
• 极化表面积: 95.84 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: 7
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.28
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 7