N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(2,4-difluorophenyl)acetamide

• ChemBase编号: 511807
• 分子式: C20H28F2N2O
• 平均质量: 350.4459264
• 单一同位素质量: 350.21696997
• SMILES: N1(CC(NC(=O)Cc2c(cc(cc2)F)F)CCC1)CC1CCCCC1
• Canonical SMILES: O=C(Cc1ccc(cc1F)F)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C20H28F2N2O/c21-17-9-8-16(19(22)12-17)11-20(25)23-18-7-4-10-24(14-18)13-15-5-2-1-3-6-15/h8-9,12,15,18H,1-7,10-11,13-14H2,(H,23,25)
• InChIKey: HULCIPSMEXOPNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0926075
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.58830947
• LogD (pH = 7.4): 2.020497
• Log P: 3.9116237
• 摩尔折射率: 95.4926 cm^3
• 极化性: 36.712395 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: 4.64
• LOG S: -4.55
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5