N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 851282
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c2c([nH]c1CCNC1CCN(Cc3occc3)CC1)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CCNC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H28N4O/c1-15-5-6-19-21(16(15)2)24-20(23-19)7-10-22-17-8-11-25(12-9-17)14-18-4-3-13-26-18/h3-6,13,17,22H,7-12,14H2,1-2H3,(H,23,24)
• InChIKey: BBARZTFZCUGYHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.183687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3578727
• LogD (pH = 7.4): 0.2719598
• Log P: 2.9664006
• 摩尔折射率: 104.7799 cm^3
• 极化性: 41.635212 Å^3
• 极化表面积: 57.09 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: 2
• Log P: 2.74
• LOG S: -3.1
• 极化表面积: 57.09 Å^2
• 可自由旋转的化学键: 6