1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 476100
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nc2c([nH]1)c(C)c(cc2)C)NCc1ccco1
• InChI: InChI=1S/C21H26N4O2/c1-14-5-6-18-20(15(14)2)24-19(23-18)13-25-9-7-16(8-10-25)21(26)22-12-17-4-3-11-27-17/h3-6,11,16H,7-10,12-13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: RMRUGTIXXYUHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-N-(2-furylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.063234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.83053076
• LogD (pH = 7.4): 2.335496
• Log P: 2.5754738
• 摩尔折射率: 105.0249 cm^3
• 极化性: 41.36484 Å^3
• 极化表面积: 74.16 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: 2.34
• LOG S: -3.87
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5