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

• ChemBase编号: 741482
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)Cc1cnccc1
• Canonical SMILES: CN(C(=O)Cc1cccnc1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3O/c1-23(20(25)12-16-6-4-10-22-13-16)18-8-5-11-24(15-18)14-17-7-2-3-9-19(17)21/h2-4,6-7,9-10,13,18H,5,8,11-12,14-15H2,1H3
• InChIKey: DJXHBHNYGFDCOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35657722
• LogD (pH = 7.4): 2.0501657
• Log P: 2.3851154
• 摩尔折射率: 96.8836 cm^3
• 极化性: 37.24753 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.6
• LOG S: -2.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5