{1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol

• ChemBase编号: 725119
• 分子式: C24H33NO4
• 平均质量: 399.52312
• 单一同位素质量: 399.24095854
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C24H33NO4/c1-19-22(27-2)10-9-20(23(19)28-3)17-25-14-11-24(18-26,12-15-25)13-16-29-21-7-5-4-6-8-21/h4-10,26H,11-18H2,1-3H3
• InChIKey: BBFDHTADDFICNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• 别名: [1-(2,4-dimethoxy-3-methylbenzyl)-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93771064
• LogD (pH = 7.4): 2.7113743
• Log P: 3.6114242
• 摩尔折射率: 116.2983 cm^3
• 极化性: 45.391575 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -3.84
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7