N-(1H-imidazol-2-ylmethyl)-1-(2-methoxyethyl)-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 352431
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: C1(C(=O)N(Cc2ncc[nH]2)C)CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C14H22N4O3/c1-17(10-12-15-5-6-16-12)14(20)11-3-4-13(19)18(9-11)7-8-21-2/h5-6,11H,3-4,7-10H2,1-2H3,(H,15,16)
• InChIKey: ULJQZYQBPFZRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-1-(2-methoxyethyl)-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-1-(2-methoxyethyl)-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-1-(2-methoxyethyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.607371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8904961
• LogD (pH = 7.4): -1.284831
• Log P: -1.2601091
• 摩尔折射率: 77.395 cm^3
• 极化性: 29.840216 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.32
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6