N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 395965
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c2c([nH]c1CNC(=O)C1CCN(C(=O)COC)CC1)ccc(c2C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C19H26N4O3/c1-12-4-5-15-18(13(12)2)22-16(21-15)10-20-19(25)14-6-8-23(9-7-14)17(24)11-26-3/h4-5,14H,6-11H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: JGZSOFMNISJFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1-(methoxyacetyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.239791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39790437
• LogD (pH = 7.4): 0.83314365
• Log P: 0.8435269
• 摩尔折射率: 98.746 cm^3
• 极化性: 38.96535 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.75
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5