{[1-(furan-2-ylmethyl)piperidin-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 761856
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n1c([nH]cc1C)CN(CC1CCN(Cc2occc2)CC1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)CC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H26N4O/c1-14-10-18-17(19-14)13-20(2)11-15-5-7-21(8-6-15)12-16-4-3-9-22-16/h3-4,9-10,15H,5-8,11-13H2,1-2H3,(H,18,19)
• InChIKey: BVLGGHVUANQLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(furan-2-ylmethyl)piperidin-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[1-(furan-2-ylmethyl)piperidin-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-[1-(2-furylmethyl)-4-piperidinyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.01085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.021087
• LogD (pH = 7.4): -0.574444
• Log P: 1.2728359
• 摩尔折射率: 88.7466 cm^3
• 极化性: 34.259903 Å^3
• 极化表面积: 48.3 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: 1
• Log P: 1.72
• LOG S: -1.77
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 6