2-fluoro-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-phenylethan-1-one

• ChemBase编号: 511571
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)C(c1ccccc1)F
• Canonical SMILES: FC(C(=O)N1CCCN(CC1)c1ccncc1C)c1ccccc1
• InChI: InChI=1S/C19H22FN3O/c1-15-14-21-9-8-17(15)22-10-5-11-23(13-12-22)19(24)18(20)16-6-3-2-4-7-16/h2-4,6-9,14,18H,5,10-13H2,1H3
• InChIKey: DKXNRBYDVNKOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 2-fluoro-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-phenylethanone
• 别名: 1-[fluoro(phenyl)acetyl]-4-(3-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): 1.5368197
• LogD (pH = 7.4): 1.5970181
• Log P: 2.5212855
• 摩尔折射率: 92.9256 cm^3
• 极化性: 34.973324 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: 2.98
• LOG S: -4.13
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3