1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 538186
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: N1(C(CN(C(=O)CCCn2cncc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)CCCn1cncc1)C
• InChI: InChI=1S/C22H31FN4O/c1-18(2)21-16-27(22(28)5-3-11-25-14-10-24-17-25)13-4-12-26(21)15-19-6-8-20(23)9-7-19/h6-10,14,17-18,21H,3-5,11-13,15-16H2,1-2H3
• InChIKey: RUOOLQCAPHFTBA-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}-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-4-(imidazol-1-yl)butan-1-one
• 别名: 1-(4-fluorobenzyl)-4-[4-(1H-imidazol-1-yl)butanoyl]-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40992025
• LogD (pH = 7.4): 1.8277923
• Log P: 2.8008432
• 摩尔折射率: 110.223 cm^3
• 极化性: 42.331215 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7