1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 649634
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1)C(C)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1onc(n1)C(C)C
• InChI: InChI=1S/C18H29N5O4/c1-13(2)17-20-15(27-21-17)11-19-18(25)14-3-4-16(24)23(12-14)6-5-22-7-9-26-10-8-22/h13-14H,3-12H2,1-2H3,(H,19,25)
• InChIKey: IPNFTERIKOXAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.724955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81552434
• LogD (pH = 7.4): 0.029926399
• Log P: 0.06457934
• 摩尔折射率: 100.0355 cm^3
• 极化性: 38.100098 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.34
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 7