[4-(2-phenoxyethyl)-1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 347827
• 分子式: C24H33NO2
• 平均质量: 367.52432
• 单一同位素质量: 367.2511293
• SMILES: c1(cc(c(cc1C)C)C)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C24H33NO2/c1-19-15-21(3)22(16-20(19)2)17-25-12-9-24(18-26,10-13-25)11-14-27-23-7-5-4-6-8-23/h4-8,15-16,26H,9-14,17-18H2,1-3H3
• InChIKey: VNTNPCOBOYPBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-phenoxyethyl)-1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [4-(2-phenoxyethyl)-1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl]methanol
• 别名: [4-(2-phenoxyethyl)-1-(2,4,5-trimethylbenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6412743
• LogD (pH = 7.4): 3.0932024
• Log P: 4.9536095
• 摩尔折射率: 113.4543 cm^3
• 极化性: 43.91908 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -4.6
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7