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

• ChemBase编号: 666689
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(noc1CN1CC(C(=O)N(CC)CC)CCC1)c1ncccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1onc(n1)c1ccccn1)CC
• InChI: InChI=1S/C18H25N5O2/c1-3-23(4-2)18(24)14-8-7-11-22(12-14)13-16-20-17(21-25-16)15-9-5-6-10-19-15/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3
• InChIKey: YRBQCNNTENOUAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.028940262
• LogD (pH = 7.4): 1.6192901
• Log P: 1.9834588
• 摩尔折射率: 106.7667 cm^3
• 极化性: 37.09683 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.02
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4