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

• ChemBase编号: 433107
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(C(c2ncccc2)CCCC1)CC(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(CN1CCCCC1c1ccccn1)NCc1ccccc1F
• InChI: InChI=1S/C19H22FN3O/c20-16-8-2-1-7-15(16)13-22-19(24)14-23-12-6-4-10-18(23)17-9-3-5-11-21-17/h1-3,5,7-9,11,18H,4,6,10,12-14H2,(H,22,24)
• InChIKey: UZZQMMARHXTKDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.53905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8069278
• LogD (pH = 7.4): 2.5747998
• Log P: 2.6026564
• 摩尔折射率: 91.4414 cm^3
• 极化性: 35.4067 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: 2.34
• LOG S: -2.29
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5