N-(1H-imidazol-2-ylmethyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 643563
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncc[nH]2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C17H27N5O3/c23-16-3-2-14(17(24)20-12-15-18-4-5-19-15)13-22(16)7-1-6-21-8-10-25-11-9-21/h4-5,14H,1-3,6-13H2,(H,18,19)(H,20,24)
• InChIKey: PEZXHYXBOOAMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.55139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6242685
• LogD (pH = 7.4): -1.7211833
• Log P: -1.5767058
• 摩尔折射率: 93.4138 cm^3
• 极化性: 36.14914 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: -1.91
• LOG S: -1.43
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7