1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 468014
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)CN(Cc1cnccc1)C
• Canonical SMILES: CN(CC(=O)N1CCCN(CC1)c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C20H25FN4O/c1-23(15-17-4-2-9-22-14-17)16-20(26)25-11-3-10-24(12-13-25)19-7-5-18(21)6-8-19/h2,4-9,14H,3,10-13,15-16H2,1H3
• InChIKey: OELKXSKKZKEXEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-methyl-2-oxo-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4750542
• LogD (pH = 7.4): 1.6709558
• Log P: 1.7562644
• 摩尔折射率: 101.7744 cm^3
• 极化性: 38.394592 Å^3

Provided by Chembridge

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.25