{3-benzyl-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 373747
• 分子式: C23H31NO2
• 平均质量: 353.49774
• 单一同位素质量: 353.23547924
• SMILES: c1(c(CN2CC(Cc3ccccc3)(CO)CCC2)ccc(c1C)OC)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(c(c1C)C)OC)Cc1ccccc1
• InChI: InChI=1S/C23H31NO2/c1-18-19(2)22(26-3)11-10-21(18)15-24-13-7-12-23(16-24,17-25)14-20-8-5-4-6-9-20/h4-6,8-11,25H,7,12-17H2,1-3H3
• InChIKey: DZXRKBDSFIIKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-benzyl-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-benzyl-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}methanol
• 别名: [3-benzyl-1-(4-methoxy-2,3-dimethylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3970174
• LogD (pH = 7.4): 2.9027722
• Log P: 4.6747556
• 摩尔折射率: 108.6287 cm^3
• 极化性: 42.073418 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -3.83
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5