3-{1-[2-(2,3-difluorophenyl)acetyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 415802
• 分子式: C23H25F3N2O2
• 平均质量: 418.4520096
• 单一同位素质量: 418.18681271
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H25F3N2O2/c24-19-8-2-1-6-18(19)14-27-21(29)11-10-16-5-4-12-28(15-16)22(30)13-17-7-3-9-20(25)23(17)26/h1-3,6-9,16H,4-5,10-15H2,(H,27,29)
• InChIKey: MFFBAXQMKRYZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2,3-difluorophenyl)acetyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[2-(2,3-difluorophenyl)acetyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[(2,3-difluorophenyl)acetyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.45807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6049504
• LogD (pH = 7.4): 3.6049504
• Log P: 3.6049504
• 摩尔折射率: 108.4429 cm^3
• 极化性: 40.92621 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.7
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7