2-fluoro-5-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}phenol

• ChemBase编号: 516787
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C(=O)(N1C(CCc2ncccc2)CCCC1)c1cc(c(cc1)F)O
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)c1ccc(c(c1)O)F
• InChI: InChI=1S/C19H21FN2O2/c20-17-10-7-14(13-18(17)23)19(24)22-12-4-2-6-16(22)9-8-15-5-1-3-11-21-15/h1,3,5,7,10-11,13,16,23H,2,4,6,8-9,12H2
• InChIKey: PZRJLEBFHBUVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-fluoro-5-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}phenol
• 别名: 2-fluoro-5-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.751339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0846958
• LogD (pH = 7.4): 2.975382
• Log P: 3.1344545
• 摩尔折射率: 90.3272 cm^3
• 极化性: 34.2879 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: 2.5
• LOG S: -1.85
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4