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

• ChemBase编号: 522577
• 分子式: C21H31FN4
• 平均质量: 358.4960432
• 单一同位素质量: 358.25327523
• SMILES: N1(C(CN(CCn2c(ncc2)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)CCn1ccnc1C)C
• InChI: InChI=1S/C21H31FN4/c1-17(2)21-16-24(13-14-25-12-9-23-18(25)3)10-4-11-26(21)15-19-5-7-20(22)8-6-19/h5-9,12,17,21H,4,10-11,13-16H2,1-3H3
• InChIKey: WKLOKGGELGBBDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3327734
• LogD (pH = 7.4): 0.7600088
• Log P: 3.2984858
• 摩尔折射率: 105.5282 cm^3
• 极化性: 40.64931 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.41
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6