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

• ChemBase编号: 676270
• 分子式: C20H28F3N3O
• 平均质量: 383.4510296
• 单一同位素质量: 383.21844719
• SMILES: N1(C(=O)CC(C1)NC1CCN(CC1)CCC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCCN1CCC(CC1)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H28F3N3O/c1-2-9-25-10-7-16(8-11-25)24-17-12-19(27)26(14-17)13-15-5-3-4-6-18(15)20(21,22)23/h3-6,16-17,24H,2,7-14H2,1H3
• InChIKey: CCBHAXJKJKVFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-propylpiperidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-[(1-propylpiperidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-[(1-propyl-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): -2.7584548
• LogD (pH = 7.4): -0.23494938
• Log P: 2.5592272
• 摩尔折射率: 100.1042 cm^3
• 极化性: 38.055573 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: 3.56
• LOG S: -2.21
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4