1-[(4-fluorophenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepane

• ChemBase编号: 559483
• 分子式: C17H23FN4
• 平均质量: 302.3897232
• 单一同位素质量: 302.19067498
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H23FN4/c1-20-10-7-19-17(20)14-22-9-2-8-21(11-12-22)13-15-3-5-16(18)6-4-15/h3-7,10H,2,8-9,11-14H2,1H3
• InChIKey: VHLDCAPATRUGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1865865
• LogD (pH = 7.4): 0.9538564
• Log P: 1.8672694
• 摩尔折射率: 87.5237 cm^3
• 极化性: 33.35613 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.83
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4