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

• ChemBase编号: 319458
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H26N4O3/c1-22-16-8-4-3-7-15(16)21-17(22)9-10-20-19(25)14-6-5-11-23(12-14)18(24)13-26-2/h3-4,7-8,14H,5-6,9-13H2,1-2H3,(H,20,25)
• InChIKey: RKQGCKQNPBVCKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.685575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25804824
• LogD (pH = 7.4): 0.43051928
• Log P: 0.43328038
• 摩尔折射率: 98.1057 cm^3
• 极化性: 39.041904 Å^3
• 极化表面积: 76.46 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: 0.92
• LOG S: -2.6
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6