N,N-diethyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 364731
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(noc1CN1CC(C(=O)N(CC)CC)CCC1)c1ccccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1onc(n1)c1ccccc1)CC
• InChI: InChI=1S/C19H26N4O2/c1-3-23(4-2)19(24)16-11-8-12-22(13-16)14-17-20-18(21-25-17)15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3
• InChIKey: QNJNNVQLJABDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7450048
• LogD (pH = 7.4): 2.421643
• Log P: 2.8301127
• 摩尔折射率: 109.2956 cm^3
• 极化性: 37.975094 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -1.76
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4