4-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 840121
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c(N2CCN(Cc3c(F)cccc3)CCC2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H21FN4O/c1-25-19-16(13-21)18(7-8-22-19)24-10-4-9-23(11-12-24)14-15-5-2-3-6-17(15)20/h2-3,5-8H,4,9-12,14H2,1H3
• InChIKey: CWGJTMGPSORTKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-methoxypyridine-3-carbonitrile
• 别名: 4-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86548007
• LogD (pH = 7.4): 2.5324914
• Log P: 2.9307542
• 摩尔折射率: 96.5725 cm^3
• 极化性: 36.01873 Å^3
• 极化表面积: 52.39 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.93
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 4