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

• ChemBase编号: 359859
• 分子式: C17H24F3NO2
• 平均质量: 331.3731696
• 单一同位素质量: 331.17591367
• SMILES: C(c1ccc(CN2CC(CO)(CCC2)CCOC)cc1)(F)(F)F
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H24F3NO2/c1-23-10-8-16(13-22)7-2-9-21(12-16)11-14-3-5-15(6-4-14)17(18,19)20/h3-6,22H,2,7-13H2,1H3
• InChIKey: SMBHHXOYERPUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl]methanol
• 别名: {3-(2-methoxyethyl)-1-[4-(trifluoromethyl)benzyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24344069
• LogD (pH = 7.4): 1.4722117
• Log P: 2.7560763
• 摩尔折射率: 84.6417 cm^3
• 极化性: 31.878347 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.44
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7