4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-2,6-dimethylphenol

• ChemBase编号: 625847
• 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(CC1CN(CCc2ccc(cc2)OC)CCC1)C)C)O
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cc(C)c(c(c1)C)O)C
• InChI: InChI=1S/C25H36N2O2/c1-19-14-23(15-20(2)25(19)28)17-26(3)16-22-6-5-12-27(18-22)13-11-21-7-9-24(29-4)10-8-21/h7-10,14-15,22,28H,5-6,11-13,16-18H2,1-4H3
• InChIKey: HPAMTKGDMBICGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.451432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6800804
• LogD (pH = 7.4): 1.9265771
• Log P: 4.492742
• 摩尔折射率: 122.6651 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: -4.63
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7