1-(2-methoxyacetyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 793053
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c([nH]cc1C)C(NC(=O)C1CCN(C(=O)COC)CC1)CC
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC(c1[nH]cc(n1)C)CC
• InChI: InChI=1S/C16H26N4O3/c1-4-13(15-17-9-11(2)18-15)19-16(22)12-5-7-20(8-6-12)14(21)10-23-3/h9,12-13H,4-8,10H2,1-3H3,(H,17,18)(H,19,22)
• InChIKey: CRDKOSDBLWRUTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.088743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94580305
• LogD (pH = 7.4): -0.38178882
• Log P: -0.3653873
• 摩尔折射率: 86.3173 cm^3
• 极化性: 33.429893 Å^3
• 极化表面积: 87.32 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: 2
• Log P: -0.32
• LOG S: -2.59
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6