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

• ChemBase编号: 826048
• 分子式: C18H26F3NO2
• 平均质量: 345.3997496
• 单一同位素质量: 345.19156374
• SMILES: C(c1c(CN2CC(CO)(CCC2)CCCOC)cccc1)(F)(F)F
• Canonical SMILES: COCCCC1(CO)CCCN(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H26F3NO2/c1-24-11-5-9-17(14-23)8-4-10-22(13-17)12-15-6-2-3-7-16(15)18(19,20)21/h2-3,6-7,23H,4-5,8-14H2,1H3
• InChIKey: UBNNXCKMYZHRJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75140804
• LogD (pH = 7.4): 2.5133991
• Log P: 3.200645
• 摩尔折射率: 89.2427 cm^3
• 极化性: 33.702328 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.72
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8