1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 685760
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n1c(noc1CN(C(=O)C1CN(C(=O)CC1)CCN(C)C)C)c1ccncc1
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N(Cc1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C19H26N6O3/c1-23(2)10-11-25-12-15(4-5-17(25)26)19(27)24(3)13-16-21-18(22-28-16)14-6-8-20-9-7-14/h6-9,15H,4-5,10-13H2,1-3H3
• InChIKey: PPBCRVHCNWJUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8663788
• LogD (pH = 7.4): -1.083107
• Log P: 0.016698746
• 摩尔折射率: 115.2861 cm^3
• 极化性: 40.16707 Å^3
• 极化表面积: 95.67 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: 0
• Log P: -0.04
• LOG S: -3.29
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 7