N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(2,3-difluorophenyl)acetamide

• ChemBase编号: 511156
• 分子式: C20H21ClF2N2O
• 平均质量: 378.8433464
• 单一同位素质量: 378.13104742
• SMILES: N1(CC(NC(=O)Cc2c(c(F)ccc2)F)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1cccc(c1F)F)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClF2N2O/c21-16-8-6-14(7-9-16)12-25-10-2-4-17(13-25)24-19(26)11-15-3-1-5-18(22)20(15)23/h1,3,5-9,17H,2,4,10-13H2,(H,24,26)
• InChIKey: CWDIRVDDDGOFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(2,3-difluorophenyl)acetamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(2,3-difluorophenyl)acetamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-(2,3-difluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.297792
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4329367
• LogD (pH = 7.4): 3.916985
• Log P: 4.1258583
• 摩尔折射率: 99.165 cm^3
• 极化性: 37.870525 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.57
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5