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

• ChemBase编号: 353522
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncc[nH]2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C16H25N5O3/c22-15-2-1-13(16(23)19-11-14-17-3-4-18-14)12-21(15)6-5-20-7-9-24-10-8-20/h3-4,13H,1-2,5-12H2,(H,17,18)(H,19,23)
• InChIKey: FQMYHMCNSSKSCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.556879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.149952
• LogD (pH = 7.4): -1.6963513
• Log P: -1.6366656
• 摩尔折射率: 88.5484 cm^3
• 极化性: 34.316837 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.12
• LOG S: -1.15
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6