1-[3-(morpholin-4-yl)propyl]-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 334798
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)C2CN(C(=O)CC2)CCCN2CCOCC2)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C24H34N4O4/c29-22-9-6-20(18-27(22)11-2-10-26-13-15-32-16-14-26)24(31)25-17-19-4-7-21(8-5-19)28-12-1-3-23(28)30/h4-5,7-8,20H,1-3,6,9-18H2,(H,25,31)
• InChIKey: OINMFVUWJSHLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-[3-(4-morpholinyl)propyl]-6-oxo-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.392304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6167542
• LogD (pH = 7.4): -0.32206225
• Log P: -0.20262282
• 摩尔折射率: 122.0062 cm^3
• 极化性: 47.13925 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.86
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8