{1-[(2,5-dimethylphenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 404682
• 分子式: C22H28FNO
• 平均质量: 341.4622232
• 单一同位素质量: 341.21549274
• SMILES: N1(Cc2c(ccc(c2)C)C)CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(C)ccc1C)Cc1ccccc1F
• InChI: InChI=1S/C22H28FNO/c1-17-8-9-18(2)20(12-17)14-24-11-5-10-22(15-24,16-25)13-19-6-3-4-7-21(19)23/h3-4,6-9,12,25H,5,10-11,13-16H2,1-2H3
• InChIKey: RNLCMDYIFTZQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,5-dimethylphenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2,5-dimethylphenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-(2,5-dimethylbenzyl)-3-(2-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060295
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8118405
• LogD (pH = 7.4): 3.4372437
• Log P: 4.9751287
• 摩尔折射率: 102.3819 cm^3
• 极化性: 39.179066 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.73
• LOG S: -3.67
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5