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

• ChemBase编号: 571241
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(nnc(o1)CC)CN(C(=O)C1CN(Cc2occc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccco1)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H26N4O3/c1-3-16-19-20-17(25-16)13-22(4-2)18(23)14-7-5-9-21(11-14)12-15-8-6-10-24-15/h6,8,10,14H,3-5,7,9,11-13H2,1-2H3
• InChIKey: PUMCQRFKCHTIEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0021555
• LogD (pH = 7.4): -0.23901165
• Log P: 0.8038047
• 摩尔折射率: 95.5165 cm^3
• 极化性: 35.956047 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: 0.76
• LOG S: -2.38
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 7