1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 734027
• 分子式: C23H31N5O4
• 平均质量: 441.52334
• 单一同位素质量: 441.2376045
• SMILES: n1c(noc1CCNC(=O)C1CN(C(=O)CC1)CCCN1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H31N5O4/c29-21-8-7-19(17-28(21)12-4-11-27-13-15-31-16-14-27)23(30)24-10-9-20-25-22(26-32-20)18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2,(H,24,30)
• InChIKey: KSOFCQAQFDXYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[3-(4-morpholinyl)propyl]-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.349377
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42895105
• LogD (pH = 7.4): 0.8666719
• Log P: 0.9861233
• 摩尔折射率: 131.1856 cm^3
• 极化性: 46.541485 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.99
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 9