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

• ChemBase编号: 513472
• 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)N(Cc2ncc[nH]2)C)C1)CCN1CCOCC1
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C17H27N5O3/c1-20(13-15-18-4-5-19-15)17(24)14-2-3-16(23)22(12-14)7-6-21-8-10-25-11-9-21/h4-5,14H,2-3,6-13H2,1H3,(H,18,19)
• InChIKey: SIILRLBXFILBEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9232316
• LogD (pH = 7.4): -1.4723593
• Log P: -1.4129895
• 摩尔折射率: 93.4451 cm^3
• 极化性: 36.14912 Å^3
• 极化表面积: 81.77 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: 1
• Log P: -1.82
• LOG S: -1.5
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6