2-({4-[2-(4-fluorophenyl)piperidine-1-carbonyl]phenyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 351009
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCCCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C21H25FN2O2/c1-23(14-15-25)19-11-7-17(8-12-19)21(26)24-13-3-2-4-20(24)16-5-9-18(22)10-6-16/h5-12,20,25H,2-4,13-15H2,1H3
• InChIKey: FEIUJRQBCIAGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(4-fluorophenyl)piperidine-1-carbonyl]phenyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({4-[2-(4-fluorophenyl)piperidine-1-carbonyl]phenyl}(methyl)amino)ethanol
• 别名: 2-[(4-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}phenyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.579821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4663963
• LogD (pH = 7.4): 3.4664872
• Log P: 3.4664884
• 摩尔折射率: 102.2919 cm^3
• 极化性: 38.16763 Å^3
• 极化表面积: 43.78 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: 2.72
• LOG S: -4.12
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5