1-{1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 573522
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: c1(C(F)(F)F)c2c(c(N3CCC(N4C(=O)CCC4)CC3)ccn2)ccc1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)15-4-1-3-14-16(6-9-23-18(14)15)24-11-7-13(8-12-24)25-10-2-5-17(25)26/h1,3-4,6,9,13H,2,5,7-8,10-12H2
• InChIKey: NTFRDSOTFHGDGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6467979
• LogD (pH = 7.4): 2.5333226
• Log P: 2.5974963
• 摩尔折射率: 92.9992 cm^3
• 极化性: 35.383396 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2