2-(3,5-difluorophenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 347979
• 分子式: C19H21F2N3O
• 平均质量: 345.3863464
• 单一同位素质量: 345.16526875
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)Cc1cc(cc(c1)F)F
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H21F2N3O/c1-14-9-18(3-4-22-14)23-5-2-6-24(8-7-23)19(25)12-15-10-16(20)13-17(21)11-15/h3-4,9-11,13H,2,5-8,12H2,1H3
• InChIKey: IJGRXXMXPJVLDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-difluorophenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(3,5-difluorophenyl)acetyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8007682
• LogD (pH = 7.4): 0.99571544
• Log P: 2.2487047
• 摩尔折射率: 93.2626 cm^3
• 极化性: 34.650276 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: 2.71
• LOG S: -4.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3