1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase编号: 409738
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(c[nH]c1CCCC)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H30N4O2/c1-2-3-6-21-22-13-18(24-21)15-25-9-4-5-17(14-25)23-16-7-8-19-20(12-16)27-11-10-26-19/h7-8,12-13,17,23H,2-6,9-11,14-15H2,1H3,(H,22,24)
• InChIKey: OSJJNDIMAIYGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 13.286635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.89960223
• LogD (pH = 7.4): 2.4713557
• Log P: 2.8435783
• 摩尔折射率: 107.7543 cm^3
• 极化性: 41.316154 Å^3
• 极化表面积: 62.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.92
• LOG S: -4.39
• 极化表面积: 62.41 Å^2
• 可自由旋转的化学键: 5