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

• ChemBase编号: 835184
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(n(ccn1)C)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1nccn1C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H28N4O/c1-15-4-5-17(23-15)13-22-9-6-16(7-10-22)12-20(2)14-18-19-8-11-21(18)3/h4-5,8,11,16H,6-7,9-10,12-14H2,1-3H3
• InChIKey: HPOOGCYSZPLBJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7099307
• LogD (pH = 7.4): -0.36217964
• Log P: 1.564703
• 摩尔折射率: 94.2015 cm^3
• 极化性: 36.021133 Å^3
• 极化表面积: 37.44 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.85
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 6