2-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 450542
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: N1(c2c(C#N)cccn2)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1C#N)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O/c20-17-6-4-15(5-7-17)11-19(14-24)8-2-10-23(13-19)18-16(12-21)3-1-9-22-18/h1,3-7,9,24H,2,8,10-11,13-14H2
• InChIKey: KAAILPHQDRSFQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-[3-(4-fluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.059693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3468971
• LogD (pH = 7.4): 3.3478026
• Log P: 3.347814
• 摩尔折射率: 92.0636 cm^3
• 极化性: 34.359505 Å^3
• 极化表面积: 60.15 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: 2.86
• LOG S: -4.28
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4