1-[(4-fluorophenyl)methyl]-4-(5-methylpyrazine-2-carbonyl)-1,4-diazepane

• ChemBase编号: 791532
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: C(=O)(c1ncc(nc1)C)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C18H21FN4O/c1-14-11-21-17(12-20-14)18(24)23-8-2-7-22(9-10-23)13-15-3-5-16(19)6-4-15/h3-6,11-12H,2,7-10,13H2,1H3
• InChIKey: QUPWTGIVRURSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-(5-methylpyrazine-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-(5-methylpyrazine-2-carbonyl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-4-[(5-methyl-2-pyrazinyl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40319583
• LogD (pH = 7.4): 0.9754355
• Log P: 1.1273682
• 摩尔折射率: 90.58 cm^3
• 极化性: 34.248894 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.42
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3