2-(2,5-difluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide

• ChemBase编号: 356208
• 分子式: C19H27F2N3O
• 平均质量: 351.4339864
• 单一同位素质量: 351.21221894
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)Cc2c(ccc(c2)F)F)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)Cc1cc(F)ccc1F
• InChI: InChI=1S/C19H27F2N3O/c1-23-9-6-17(7-10-23)24-8-2-3-16(13-24)22-19(25)12-14-11-15(20)4-5-18(14)21/h4-5,11,16-17H,2-3,6-10,12-13H2,1H3,(H,22,25)
• InChIKey: OIRRPVXWZCQQAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-difluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2,5-difluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• 别名: 2-(2,5-difluorophenyl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.054153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9618702
• LogD (pH = 7.4): -0.30293858
• Log P: 1.8241466
• 摩尔折射率: 95.1987 cm^3
• 极化性: 36.407623 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.68
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4