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

• ChemBase编号: 591523
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: C1(C(=O)N(CCn2c(ncc2)C)C)CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C16H26N4O3/c1-13-17-6-8-19(13)10-9-18(2)16(22)14-5-4-7-20(11-14)15(21)12-23-3/h6,8,14H,4-5,7,9-12H2,1-3H3
• InChIKey: WPWZNKOTAQZGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8693284
• LogD (pH = 7.4): -1.0989858
• Log P: -0.8576385
• 摩尔折射率: 86.9374 cm^3
• 极化性: 33.429943 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: 0.29
• LOG S: -3.11
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6