N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]furan-3-carboxamide

• ChemBase编号: 578769
• 分子式: C21H25F3N2O2
• 平均质量: 394.4306096
• 单一同位素质量: 394.18681271
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)cocc1
• Canonical SMILES: CN(C(=O)c1cocc1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O2/c1-25(20(27)18-8-12-28-15-18)14-17-6-10-26(11-7-17)9-5-16-3-2-4-19(13-16)21(22,23)24/h2-4,8,12-13,15,17H,5-7,9-11,14H2,1H3
• InChIKey: VZJUJSURTLWWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]furan-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]furan-3-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.61605984
• LogD (pH = 7.4): 2.2330825
• Log P: 3.7898734
• 摩尔折射率: 103.0536 cm^3
• 极化性: 37.95445 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 3.27
• LOG S: -4.32
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6