2,2,2-trifluoro-1-[4-(quinolin-5-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 532091
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: C(=O)(C(F)(F)F)N1CCN(Cc2c3c(nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C(F)(F)F)N1CCCN(CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C17H18F3N3O/c18-17(19,20)16(24)23-9-3-8-22(10-11-23)12-13-4-1-6-15-14(13)5-2-7-21-15/h1-2,4-7H,3,8-12H2
• InChIKey: NTRKYZHZMFIRQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-[4-(quinolin-5-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2,2,2-trifluoro-1-[4-(quinolin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 5-{[4-(trifluoroacetyl)-1,4-diazepan-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41071072
• LogD (pH = 7.4): 2.02063
• Log P: 2.3385994
• 摩尔折射率: 84.7189 cm^3
• 极化性: 32.82461 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.12
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3