2-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)-6-ethoxyphenol

• ChemBase编号: 830042
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(c(c(OCC)ccc1)O)CN1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H30N2O2/c1-4-26-21-9-5-7-18(22(21)25)14-24-12-6-8-20(15-24)23-19-11-10-16(2)17(3)13-19/h5,7,9-11,13,20,23,25H,4,6,8,12,14-15H2,1-3H3
• InChIKey: DGEGZIKUGOLVTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)-6-ethoxyphenol
• IUPAC传统名: 2-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)-6-ethoxyphenol
• 别名: 2-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}methyl)-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 8.651453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.310516
• LogD (pH = 7.4): 2.8169315
• Log P: 3.8714077
• 摩尔折射率: 109.3698 cm^3
• 极化性: 41.41733 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.79
• LOG S: -4.65
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4