[(2-butyl-1H-imidazol-4-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 785633
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: n1c(c[nH]c1CCCC)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C21H34N4O/c1-4-5-6-21-22-13-19(23-21)15-24(3)14-18-9-11-25(12-10-18)16-20-8-7-17(2)26-20/h7-8,13,18H,4-6,9-12,14-16H2,1-3H3,(H,22,23)
• InChIKey: MCJMJEXXBKJKQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-(2-butyl-1H-imidazol-4-yl)-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.28681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6602829
• LogD (pH = 7.4): 0.712987
• Log P: 3.0620704
• 摩尔折射率: 107.7252 cm^3
• 极化性: 41.553448 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.76
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 7