[4-(2-phenylethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 384102
• 分子式: C21H24F3NO
• 平均质量: 363.4165696
• 单一同位素质量: 363.18099905
• SMILES: c1(c(c(ccc1F)F)F)CN1CCC(CCc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c(F)ccc(c1F)F)CCc1ccccc1
• InChI: InChI=1S/C21H24F3NO/c22-18-6-7-19(23)20(24)17(18)14-25-12-10-21(15-26,11-13-25)9-8-16-4-2-1-3-5-16/h1-7,26H,8-15H2
• InChIKey: QLLHQOZMXXLCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-phenylethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [4-(2-phenylethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]methanol
• 别名: [4-(2-phenylethyl)-1-(2,3,6-trifluorobenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105206
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1823518
• LogD (pH = 7.4): 4.420414
• Log P: 4.522351
• 摩尔折射率: 97.4873 cm^3
• 极化性: 36.83062 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 4.53
• LOG S: -4.44
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6