1-(2-methoxyacetyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 551099
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C(=O)COC)CCC(C(=O)N(CCCc2n(ccn2)C)C)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C17H28N4O3/c1-19-12-8-18-15(19)5-4-9-20(2)17(23)14-6-10-21(11-7-14)16(22)13-24-3/h8,12,14H,4-7,9-11,13H2,1-3H3
• InChIKey: SDGCZSPRGRHFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-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): -1.3485801
• LogD (pH = 7.4): -0.6535693
• Log P: -0.615018
• 摩尔折射率: 91.9557 cm^3
• 极化性: 35.25998 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.34
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7