{3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]phenyl}methanol

• ChemBase编号: 634089
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: N1(C(=O)c2cc(CO)ccc2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: OCc1cccc(c1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO3/c21-18-6-8-19(9-7-18)25-14-16-4-2-10-22(12-16)20(24)17-5-1-3-15(11-17)13-23/h1,3,5-9,11,16,23H,2,4,10,12-14H2
• InChIKey: RIUNWMZKJGQGTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]phenyl}methanol
• IUPAC传统名: {3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]phenyl}methanol
• 别名: [3-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.833625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8009589
• LogD (pH = 7.4): 2.800959
• Log P: 2.800959
• 摩尔折射率: 94.6655 cm^3
• 极化性: 35.874607 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.33
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5