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

• ChemBase编号: 686164
• 分子式: C24H30F3NO2
• 平均质量: 421.4957096
• 单一同位素质量: 421.22286387
• SMILES: C(c1cc(CC2(CCN(Cc3c(c(c(cc3)OC)C)C)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(c(c1C)C)OC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3NO2/c1-17-18(2)22(30-3)8-7-20(17)15-28-11-9-23(16-29,10-12-28)14-19-5-4-6-21(13-19)24(25,26)27/h4-8,13,29H,9-12,14-16H2,1-3H3
• InChIKey: SRRCXGKWCOBGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-(4-methoxy-2,3-dimethylbenzyl)-4-[3-(trifluoromethyl)benzyl]-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): 2.1827784
• LogD (pH = 7.4): 3.7637117
• Log P: 5.3966966
• 摩尔折射率: 114.7564 cm^3
• 极化性: 42.981583 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.34
• LOG S: -4.95
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5