N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase编号: 599151
• 分子式: C21H28F3N3O
• 平均质量: 395.4617296
• 单一同位素质量: 395.21844719
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)C3NCC=C3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)C1C=CCN1
• InChI: InChI=1S/C21H28F3N3O/c1-26(20(28)19-6-3-10-25-19)15-17-8-12-27(13-9-17)11-7-16-4-2-5-18(14-16)21(22,23)24/h2-6,14,17,19,25H,7-13,15H2,1H3
• InChIKey: RDSQBEHPQBIXQN-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]-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3949857
• LogD (pH = 7.4): -0.40877625
• Log P: 2.871551
• 摩尔折射率: 106.0989 cm^3
• 极化性: 39.565376 Å^3
• 极化表面积: 35.58 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: 3.03
• LOG S: -4.67
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7