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

• ChemBase编号: 701476
• 分子式: C16H22F3NO
• 平均质量: 301.3471896
• 单一同位素质量: 301.16534899
• SMILES: C(c1cc(CCN2CC(CO)(CCC2)C)ccc1)(F)(F)F
• Canonical SMILES: OCC1(C)CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H22F3NO/c1-15(12-21)7-3-8-20(11-15)9-6-13-4-2-5-14(10-13)16(17,18)19/h2,4-5,10,21H,3,6-9,11-12H2,1H3
• InChIKey: LMUGKPQKXNIZEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.079755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.19971554
• LogD (pH = 7.4): 1.799445
• Log P: 3.3937209
• 摩尔折射率: 78.1158 cm^3
• 极化性: 29.239487 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: 3.24
• LOG S: -3.62
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4