N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 758129
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(n(ccn1)CC)CN(C(=O)C1CCN(C(=O)COC)CC1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C16H26N4O3/c1-4-19-10-7-17-14(19)11-18(2)16(22)13-5-8-20(9-6-13)15(21)12-23-3/h7,10,13H,4-6,8-9,11-12H2,1-3H3
• InChIKey: KECZHSDLLJQUBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(methoxyacetyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3183104
• LogD (pH = 7.4): -0.8005512
• Log P: -0.783884
• 摩尔折射率: 87.2499 cm^3
• 极化性: 33.425182 Å^3
• 极化表面积: 67.67 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: 0
• Log P: -0.58
• LOG S: -2.37
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6