N-ethyl-1-(furan-2-ylmethyl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 695571
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1c(noc1CCC)CN(C(=O)C1CCN(Cc2occc2)CC1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)C1CCN(CC1)Cc1ccco1)CC
• InChI: InChI=1S/C19H28N4O3/c1-3-6-18-20-17(21-26-18)14-23(4-2)19(24)15-8-10-22(11-9-15)13-16-7-5-12-25-16/h5,7,12,15H,3-4,6,8-11,13-14H2,1-2H3
• InChIKey: OYSIEFCNPXYLBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34544757
• LogD (pH = 7.4): 1.4460226
• Log P: 2.3416955
• 摩尔折射率: 100.1457 cm^3
• 极化性: 37.790356 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.85
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 8