5-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}-2-methoxyphenol

• ChemBase编号: 836907
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: N1(CCc2c(C)cccc2)CCC(CN(Cc2cc(c(cc2)OC)O)CC)CC1
• Canonical SMILES: CCN(Cc1ccc(c(c1)O)OC)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H36N2O2/c1-4-26(19-22-9-10-25(29-3)24(28)17-22)18-21-11-14-27(15-12-21)16-13-23-8-6-5-7-20(23)2/h5-10,17,21,28H,4,11-16,18-19H2,1-3H3
• InChIKey: TVAXYEIVHPKUKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.249452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7368672
• LogD (pH = 7.4): 1.0325999
• Log P: 4.1788363
• 摩尔折射率: 122.4713 cm^3
• 极化性: 47.350185 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -3.5
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7