2-ethoxy-6-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol

• ChemBase编号: 446278
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(c(c(OCC)ccc1)O)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CCOc1cccc(c1O)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H32N2O3/c1-4-26-21-7-5-6-19(22(21)25)15-23(3)14-18-10-12-24(13-11-18)16-20-9-8-17(2)27-20/h5-9,18,25H,4,10-16H2,1-3H3
• InChIKey: FNHQVAYYYYBQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol
• 别名: 2-ethoxy-6-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.161507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1104112
• LogD (pH = 7.4): -0.13428994
• Log P: 2.03006
• 摩尔折射率: 110.2157 cm^3
• 极化性: 42.4106 Å^3
• 极化表面积: 49.08 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: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.02
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6