3-methoxy-2-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 518069
• 分子式: C21H22F3NO3
• 平均质量: 393.3994896
• 单一同位素质量: 393.15517823
• SMILES: c1(CN2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C21H22F3NO3/c1-28-19-9-3-8-18(26)17(19)13-25-10-4-6-15(12-25)20(27)14-5-2-7-16(11-14)21(22,23)24/h2-3,5,7-9,11,15,26H,4,6,10,12-13H2,1H3
• InChIKey: TYWFLGNJKJLSCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-methoxy-2-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol
• 别名: [1-(2-hydroxy-6-methoxybenzyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 8.992767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.60712
• LogD (pH = 7.4): 3.3346252
• Log P: 3.7117348
• 摩尔折射率: 101.0635 cm^3
• 极化性: 37.80374 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -4.4
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4