2,3,6-trifluoro-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase编号: 578964
• 分子式: C20H21F3N2O
• 平均质量: 362.3887496
• 单一同位素质量: 362.16059796
• SMILES: C(=O)(c1c(c(ccc1F)F)F)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1c(F)ccc(c1F)F)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H21F3N2O/c21-16-8-9-17(22)19(23)18(16)20(26)24-15-7-4-11-25(13-15)12-10-14-5-2-1-3-6-14/h1-3,5-6,8-9,15H,4,7,10-13H2,(H,24,26)
• InChIKey: XBPYUWCGWDLBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trifluoro-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• IUPAC传统名: 2,3,6-trifluoro-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• 别名: 2,3,6-trifluoro-N-[1-(2-phenylethyl)-3-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.287541
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5295849
• LogD (pH = 7.4): 3.290776
• Log P: 3.9730113
• 摩尔折射率: 95.2802 cm^3
• 极化性: 35.412796 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: 3.64
• LOG S: -4.78
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5