3-fluoro-5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 457993
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C22H23FN2O2/c23-20-13-17(15-24)12-19(14-20)22(27)25-10-8-18(9-11-25)21(26)7-6-16-4-2-1-3-5-16/h1-5,12-14,18,21,26H,6-11H2
• InChIKey: XUQZMHVAXSFNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]benzonitrile
• 别名: 3-fluoro-5-{[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5661666
• LogD (pH = 7.4): 3.5661666
• Log P: 3.5661669
• 摩尔折射率: 103.0489 cm^3
• 极化性: 38.79 Å^3
• 极化表面积: 64.33 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: 2.31
• LOG S: -4.11
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 5