1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 470596
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)S(=O)(=O)c1c(C)noc1C)Cc1ccncc1
• InChI: InChI=1S/C18H26N4O3S/c1-4-21(12-16-7-9-19-10-8-16)17-6-5-11-22(13-17)26(23,24)18-14(2)20-25-15(18)3/h7-10,17H,4-6,11-13H2,1-3H3
• InChIKey: ZPOKCYUPECOBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1704847
• LogD (pH = 7.4): 0.551979
• Log P: 1.0699233
• 摩尔折射率: 101.6271 cm^3
• 极化性: 39.375145 Å^3
• 极化表面积: 79.54 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: 1.94
• LOG S: 0.24
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4