{4-[(4-methoxyphenyl)methyl]-1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 664024
• 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(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cc(C)c(cc1C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H33NO2/c1-18-13-20(3)22(14-19(18)2)16-25-11-9-24(17-26,10-12-25)15-21-5-7-23(27-4)8-6-21/h5-8,13-14,26H,9-12,15-17H2,1-4H3
• InChIKey: XOPURZHIRWSYRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6800941
• LogD (pH = 7.4): 3.052541
• Log P: 5.0322695
• 摩尔折射率: 113.8239 cm^3
• 极化性: 43.837498 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.95
• LOG S: -4.14
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5