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

• ChemBase编号: 481012
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: c1(c(cc(cc1OC)CN(CC1CCN(Cc2oc(cc2)C)CC1)C)OC)O
• Canonical SMILES: COc1cc(CN(CC2CCN(CC2)Cc2ccc(o2)C)C)cc(c1O)OC
• InChI: InChI=1S/C22H32N2O4/c1-16-5-6-19(28-16)15-24-9-7-17(8-10-24)13-23(2)14-18-11-20(26-3)22(25)21(12-18)27-4/h5-6,11-12,17,25H,7-10,13-15H2,1-4H3
• InChIKey: XDFPWNQFSBPESS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.000689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5426843
• LogD (pH = 7.4): -0.36640063
• Log P: 1.897318
• 摩尔折射率: 111.9303 cm^3
• 极化性: 43.086178 Å^3
• 极化表面积: 58.31 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: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.62
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 6