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

• ChemBase编号: 718345
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1n(c2c(c1CNC(=O)C1CN(C(=O)COC)CCC1)cccc2)CC
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1nn(c2c1cccc2)CC
• InChI: InChI=1S/C19H26N4O3/c1-3-23-17-9-5-4-8-15(17)16(21-23)11-20-19(25)14-7-6-10-22(12-14)18(24)13-26-2/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,20,25)
• InChIKey: JXXGUQCKHZNZIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.214558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49818063
• LogD (pH = 7.4): 0.49818462
• Log P: 0.4981847
• 摩尔折射率: 109.7296 cm^3
• 极化性: 39.03586 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: 0.87
• LOG S: -2.56
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6