(4-benzyl-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 715459
• 分子式: C21H24F3NO
• 平均质量: 363.4165696
• 单一同位素质量: 363.18099905
• SMILES: C(c1ccc(CN2CCC(Cc3ccccc3)(CC2)CO)cc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C21H24F3NO/c22-21(23,24)19-8-6-18(7-9-19)15-25-12-10-20(16-26,11-13-25)14-17-4-2-1-3-5-17/h1-9,26H,10-16H2
• InChIKey: NDWHGHUASWOFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-benzyl-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (4-benzyl-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {4-benzyl-1-[4-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094956
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4450707
• LogD (pH = 7.4): 3.123066
• Log P: 4.527525
• 摩尔折射率: 98.2108 cm^3
• 极化性: 36.922604 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: 4.52
• LOG S: -4.42
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5