6-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 660446
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(C(=O)c2ncc(cc2)O)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccc(cn1)O
• InChI: InChI=1S/C19H21FN2O2/c20-16-7-5-14(6-8-16)3-4-15-2-1-11-22(13-15)19(24)18-10-9-17(23)12-21-18/h5-10,12,15,23H,1-4,11,13H2
• InChIKey: IBWPKMGRPMMVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC传统名: 6-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridin-3-ol
• 别名: 6-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.8232603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.514802
• LogD (pH = 7.4): 3.381029
• Log P: 3.516833
• 摩尔折射率: 90.5088 cm^3
• 极化性: 34.222485 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.46
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4