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

• ChemBase编号: 634806
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C(=O)(N1CCN(Cc2c(F)cccc2)CCC1)CN(Cc1cnccc1)C
• Canonical SMILES: CN(CC(=O)N1CCCN(CC1)Cc1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C21H27FN4O/c1-24(15-18-6-4-9-23-14-18)17-21(27)26-11-5-10-25(12-13-26)16-19-7-2-3-8-20(19)22/h2-4,6-9,14H,5,10-13,15-17H2,1H3
• InChIKey: XMYIWGUJAPCNNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0874773
• LogD (pH = 7.4): 1.3210936
• Log P: 1.5896174
• 摩尔折射率: 105.8885 cm^3
• 极化性: 40.615135 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.41
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6