1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 786079
• 分子式: C21H33FN4O
• 平均质量: 376.5113232
• 单一同位素质量: 376.26383992
• SMILES: N1(C(CN(C(=O)CN2CCNCC2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)CN1CCNCC1
• InChI: InChI=1S/C21H33FN4O/c1-17(2)20-15-26(21(27)16-24-12-8-23-9-13-24)11-3-10-25(20)14-18-4-6-19(22)7-5-18/h4-7,17,20,23H,3,8-16H2,1-2H3
• InChIKey: YMPMAWMIBCAKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-(piperazin-1-yl)ethanone
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-(piperazin-1-ylacetyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8251312
• LogD (pH = 7.4): -0.5510657
• Log P: 1.8509586
• 摩尔折射率: 107.6026 cm^3
• 极化性: 41.92875 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.5
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5