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

• ChemBase编号: 359979
• 分子式: C23H31N5O4
• 平均质量: 441.52334
• 单一同位素质量: 441.2376045
• SMILES: n1c(noc1CN(C(=O)C1CN(C(=O)CC1)CCCN1CCOCC1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C23H31N5O4/c1-26(17-20-24-22(25-32-20)18-6-3-2-4-7-18)23(30)19-8-9-21(29)28(16-19)11-5-10-27-12-14-31-15-13-27/h2-4,6-7,19H,5,8-17H2,1H3
• InChIKey: UUACDXCYDBOKTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3841446
• LogD (pH = 7.4): 0.91147846
• Log P: 1.0309298
• 摩尔折射率: 131.3829 cm^3
• 极化性: 46.54074 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.89
• LOG S: -0.42
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 8