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

• ChemBase编号: 516683
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n1c(c[nH]c1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1c[nH]cn1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C17H26N4O/c1-14-3-4-17(22-14)12-21-7-5-15(6-8-21)10-20(2)11-16-9-18-13-19-16/h3-4,9,13,15H,5-8,10-12H2,1-2H3,(H,18,19)
• InChIKey: ATSDXJPJPMEHLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.291471
• LogD (pH = 7.4): -0.9559588
• Log P: 1.3493325
• 摩尔折射率: 89.4556 cm^3
• 极化性: 34.259205 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: 1.95
• LOG S: -1.7
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 6