[4-(3-phenylpropyl)-1-[3-(trifluoromethyl)benzenesulfonyl]piperidin-4-yl]methanol

• ChemBase编号: 709618
• 分子式: C22H26F3NO3S
• 平均质量: 441.5069496
• 单一同位素质量: 441.15854936
• SMILES: S(=O)(=O)(N1CCC(CC1)(CO)CCCc1ccccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)S(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H26F3NO3S/c23-22(24,25)19-9-4-10-20(16-19)30(28,29)26-14-12-21(17-27,13-15-26)11-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-10,16,27H,5,8,11-15,17H2
• InChIKey: FRAFGCMSDRYNSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(3-phenylpropyl)-1-[3-(trifluoromethyl)benzenesulfonyl]piperidin-4-yl]methanol
• IUPAC传统名: [4-(3-phenylpropyl)-1-[3-(trifluoromethyl)benzenesulfonyl]piperidin-4-yl]methanol
• 别名: (4-(3-phenylpropyl)-1-{[3-(trifluoromethyl)phenyl]sulfonyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.105614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5286484
• LogD (pH = 7.4): 4.5286484
• Log P: 4.5286484
• 摩尔折射率: 110.8214 cm^3
• 极化性: 42.619003 Å^3
• 极化表面积: 57.61 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: 4
• 质子供体: 1
• Log P: 4.94
• LOG S: -6.25
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6