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

• ChemBase编号: 731766
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C18H23FN2O2/c1-12(2)7-17(22)14-3-5-21(6-4-14)18(23)15-8-13(11-20)9-16(19)10-15/h8-10,12,14,17,22H,3-7H2,1-2H3
• InChIKey: BMCWQQJPMICIER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7193818
• LogD (pH = 7.4): 2.7193818
• Log P: 2.7193818
• 摩尔折射率: 87.5025 cm^3
• 极化性: 32.977768 Å^3
• 极化表面积: 64.33 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: 1.65
• LOG S: -3.2
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 4