5-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)-2-methoxyphenol

• ChemBase编号: 545713
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(Cc2cc(c(cc2)OC)O)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H28N2O2/c1-15-6-8-18(11-16(15)2)22-19-5-4-10-23(14-19)13-17-7-9-21(25-3)20(24)12-17/h6-9,11-12,19,22,24H,4-5,10,13-14H2,1-3H3
• InChIKey: NOMMNZQFRKCLSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)-2-methoxyphenol
• IUPAC传统名: 5-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)-2-methoxyphenol
• 别名: 5-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}methyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.864142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6290673
• LogD (pH = 7.4): 3.400607
• Log P: 4.1039915
• 摩尔折射率: 104.6212 cm^3
• 极化性: 39.57236 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: 4.31
• LOG S: -4.02
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4