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

• ChemBase编号: 865135
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(CN2CC(Nc3cc(c(cc3)C)C)CCC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)Nc1ccc(c(c1)C)C)O
• InChI: InChI=1S/C21H28N2O2/c1-15-6-7-18(11-16(15)2)22-19-5-4-10-23(14-19)13-17-12-20(25-3)8-9-21(17)24/h6-9,11-12,19,22,24H,4-5,10,13-14H2,1-3H3
• InChIKey: CXRIZTACARDEEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.597715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96608984
• LogD (pH = 7.4): 2.4856777
• Log P: 3.50123
• 摩尔折射率: 104.6212 cm^3
• 极化性: 39.57012 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.51
• LOG S: -3.99
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4