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

• ChemBase编号: 615230
• 分子式: C21H25F3N2O2
• 平均质量: 394.4306096
• 单一同位素质量: 394.18681271
• SMILES: C(=O)(N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C)c1occc1
• Canonical SMILES: CN(C(=O)c1ccco1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O2/c1-25(20(27)19-6-3-13-28-19)15-17-8-11-26(12-9-17)10-7-16-4-2-5-18(14-16)21(22,23)24/h2-6,13-14,17H,7-12,15H2,1H3
• InChIKey: ICJNBLPHWNQCSE-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-2-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]furan-2-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.53606105
• LogD (pH = 7.4): 2.1530836
• Log P: 3.7098746
• 摩尔折射率: 102.9311 cm^3
• 极化性: 37.957714 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: -4.59
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6