N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 376774
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)Cc2cnccc2)CCC1
• Canonical SMILES: O=C(Cc1cccnc1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN3O/c20-18-8-2-1-6-16(18)13-23-10-4-7-17(14-23)22-19(24)11-15-5-3-9-21-12-15/h1-3,5-6,8-9,12,17H,4,7,10-11,13-14H2,(H,22,24)
• InChIKey: AJVYIWBPPQJHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(pyridin-3-yl)acetamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.724187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3282938
• LogD (pH = 7.4): 1.9233805
• Log P: 2.1614392
• 摩尔折射率: 91.9869 cm^3
• 极化性: 35.4071 Å^3
• 极化表面积: 45.23 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: 2.21
• LOG S: -2.92
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5