3-acetamido-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylpropanamide

• ChemBase编号: 577381
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CCNC(=O)C)C)CCC1
• Canonical SMILES: CC(=O)NCCC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C18H26FN3O2/c1-14(23)20-10-9-18(24)21(2)16-7-5-11-22(13-16)12-15-6-3-4-8-17(15)19/h3-4,6,8,16H,5,7,9-13H2,1-2H3,(H,20,23)
• InChIKey: KNMCZDZTUMBJRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylpropanamide
• IUPAC传统名: 3-acetamido-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylpropanamide
• 别名: N~3~-acetyl-N~1~-[1-(2-fluorobenzyl)-3-piperidinyl]-N~1~-methyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.708131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0689144
• LogD (pH = 7.4): 0.55891985
• Log P: 0.9001774
• 摩尔折射率: 91.8215 cm^3
• 极化性: 35.31134 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -1.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6