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

• ChemBase编号: 838836
• 分子式: C18H24F3N3O
• 平均质量: 355.3978696
• 单一同位素质量: 355.18714706
• SMILES: N1(C(=O)CC(C1)NC1CCN(CC1)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN1CCC(CC1)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O/c1-23-8-6-14(7-9-23)22-15-10-17(25)24(12-15)11-13-4-2-3-5-16(13)18(19,20)21/h2-5,14-15,22H,6-12H2,1H3
• InChIKey: FNCIXTZKVIRVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methylpiperidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-[(1-methylpiperidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-[(1-methyl-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): -3.2406497
• LogD (pH = 7.4): -0.73493963
• Log P: 1.679897
• 摩尔折射率: 90.8316 cm^3
• 极化性: 34.40248 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -1.49
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4