(2-ethoxy-5-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)methanol

• ChemBase编号: 760731
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2cc(c(cc2)OCC)CO)C)CC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C23H34N2O3/c1-4-27-23-8-6-20(13-21(23)17-26)15-24(3)14-19-9-11-25(12-10-19)16-22-7-5-18(2)28-22/h5-8,13,19,26H,4,9-12,14-17H2,1-3H3
• InChIKey: UHUFYATZYFFARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)methanol
• 别名: (2-ethoxy-5-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.597168
• LogD (pH = 7.4): -0.6532799
• Log P: 2.8181174
• 摩尔折射率: 115.0507 cm^3
• 极化性: 44.261524 Å^3
• 极化表面积: 49.08 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: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -2.99
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 7