{6-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}methanol

• ChemBase编号: 564968
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1(C(=O)c2nc(CO)ccc2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O3/c20-15-6-8-17(9-7-15)25-13-14-3-2-10-22(11-14)19(24)18-5-1-4-16(12-23)21-18/h1,4-9,14,23H,2-3,10-13H2
• InChIKey: GEZHXBMIYSEJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {6-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}methanol
• IUPAC传统名: {6-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}methanol
• 别名: [6-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-2-pyridinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.140745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0506027
• LogD (pH = 7.4): 2.0506086
• Log P: 2.0506089
• 摩尔折射率: 91.6144 cm^3
• 极化性: 35.010677 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.59
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5