4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-2,6-dimethylphenol

• ChemBase编号: 658993
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: c1(c(cc(cc1C)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C)C)O
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cc(C)c(c(c1)C)O)C
• InChI: InChI=1S/C25H36N2O2/c1-19-15-23(16-20(2)25(19)28)18-26(3)17-22-10-13-27(14-11-22)12-9-21-5-7-24(29-4)8-6-21/h5-8,15-16,22,28H,9-14,17-18H2,1-4H3
• InChIKey: NSNBGPVEKOUUOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.406236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5979394
• LogD (pH = 7.4): 1.054588
• Log P: 4.493608
• 摩尔折射率: 122.7639 cm^3
• 极化性: 47.270306 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -4.58
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7