N-methyl-5-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 663018
• 分子式: C21H25F3N2O2
• 平均质量: 394.4306096
• 单一同位素质量: 394.18681271
• SMILES: c1(oc(cc1)CN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O2/c1-25-20(27)19-10-9-18(28-19)14-26-11-3-5-16(13-26)8-7-15-4-2-6-17(12-15)21(22,23)24/h2,4,6,9-10,12,16H,3,5,7-8,11,13-14H2,1H3,(H,25,27)
• InChIKey: UZUNMWYFIUBZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]furan-2-carboxamide
• 别名: N-methyl-5-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3899117
• LogD (pH = 7.4): 3.1628227
• Log P: 4.0853353
• 摩尔折射率: 102.7285 cm^3
• 极化性: 37.955196 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.24
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7