1-(furan-2-ylmethyl)-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 661845
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1c(onc1CC(C)C)CN(C(=O)C1CCN(Cc2occc2)CC1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)C1CCN(CC1)Cc1ccco1)C)C
• InChI: InChI=1S/C19H28N4O3/c1-14(2)11-17-20-18(26-21-17)13-22(3)19(24)15-6-8-23(9-7-15)12-16-5-4-10-25-16/h4-5,10,14-15H,6-9,11-13H2,1-3H3
• InChIKey: ZQKVXOFZCGNJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38730085
• LogD (pH = 7.4): 1.4041692
• Log P: 2.2998424
• 摩尔折射率: 99.9457 cm^3
• 极化性: 37.78995 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.14
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 7