2-(2,4-difluorophenoxy)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 324550
• 分子式: C18H20F2N2O2S
• 平均质量: 366.4254064
• 单一同位素质量: 366.12135533
• SMILES: N1(Cc2sccc2)CC(NC(=O)COc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1cccs1)COc1ccc(cc1F)F
• InChI: InChI=1S/C18H20F2N2O2S/c19-13-5-6-17(16(20)9-13)24-12-18(23)21-14-3-1-7-22(10-14)11-15-4-2-8-25-15/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,21,23)
• InChIKey: PSTGLRORVBIZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-[1-(2-thienylmethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.584234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69459605
• LogD (pH = 7.4): 2.4529421
• Log P: 3.1172588
• 摩尔折射率: 92.4903 cm^3
• 极化性: 35.405506 Å^3
• 极化表面积: 41.57 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: 2.99
• LOG S: -4.42
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6