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

• ChemBase编号: 416863
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1([nH]c(nc1C)CC)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(CC1CCN(CC1)Cc1ccc(o1)C)C)C
• InChI: InChI=1S/C20H32N4O/c1-5-20-21-16(3)19(22-20)14-23(4)12-17-8-10-24(11-9-17)13-18-7-6-15(2)25-18/h6-7,17H,5,8-14H2,1-4H3,(H,21,22)
• InChIKey: LIKBWYDTHYXHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.463691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.370691
• LogD (pH = 7.4): -0.65248954
• Log P: 2.1428323
• 摩尔折射率: 103.5144 cm^3
• 极化性: 39.632946 Å^3
• 极化表面积: 48.3 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: 1
• Log P: 2.96
• LOG S: -3.46
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 6