N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-3-(trifluoromethyl)benzamide

• ChemBase编号: 637312
• 分子式: C21H25F3N2O3
• 平均质量: 410.4300096
• 单一同位素质量: 410.18172733
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3oc(cc3)COC)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O3/c1-28-14-19-8-7-18(29-19)13-26-9-3-4-15(12-26)11-25-20(27)16-5-2-6-17(10-16)21(22,23)24/h2,5-8,10,15H,3-4,9,11-14H2,1H3,(H,25,27)
• InChIKey: HXVVWPIBGDADIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-3-(trifluoromethyl)benzamide
• 别名: N-[(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methyl]-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.586366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4588023
• LogD (pH = 7.4): 2.2315953
• Log P: 3.0348718
• 摩尔折射率: 104.6252 cm^3
• 极化性: 38.76254 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.67
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6