methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[4-(propan-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 348388
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2ccc(OC(C)C)cc2)C)CC1
• Canonical SMILES: CN(Cc1ccc(cc1)OC(C)C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C23H34N2O2/c1-18(2)26-22-9-6-20(7-10-22)15-24(4)16-21-11-13-25(14-12-21)17-23-8-5-19(3)27-23/h5-10,18,21H,11-17H2,1-4H3
• InChIKey: BUJDGHKWFJFSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[4-(propan-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: [(4-isopropoxyphenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: (4-isopropoxybenzyl)methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4304442
• LogD (pH = 7.4): 0.44704005
• Log P: 4.0020423
• 摩尔折射率: 112.6536 cm^3
• 极化性: 43.665333 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.87
• LOG S: -3.37
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7