4-[(1-ethylpiperidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 383509
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: N1(C(=O)CC(C1)NC1CCN(CC1)CC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCN1CCC(CC1)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O/c1-2-24-9-7-15(8-10-24)23-16-11-18(26)25(13-16)12-14-5-3-4-6-17(14)19(20,21)22/h3-6,15-16,23H,2,7-13H2,1H3
• InChIKey: YMVYAUUCOHNRLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethylpiperidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-[(1-ethylpiperidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-[(1-ethyl-4-piperidinyl)amino]-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0932078
• LogD (pH = 7.4): -0.54425335
• Log P: 2.036705
• 摩尔折射率: 95.5802 cm^3
• 极化性: 36.22819 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 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: -1.81
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4