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

• ChemBase编号: 600771
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CCN(Cc3occc3)CC1)cc2)C)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C21H26N4O2/c1-15-23-19-12-16(5-6-20(19)24(15)2)13-22-21(26)17-7-9-25(10-8-17)14-18-4-3-11-27-18/h3-6,11-12,17H,7-10,13-14H2,1-2H3,(H,22,26)
• InChIKey: NUXBQEDEPBNSJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.282527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5681981
• LogD (pH = 7.4): 0.8397285
• Log P: 1.8222054
• 摩尔折射率: 104.9529 cm^3
• 极化性: 41.359257 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 1.7
• LOG S: -3.32
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5