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

• ChemBase编号: 564628
• 分子式: C19H23FN4
• 平均质量: 326.4111232
• 单一同位素质量: 326.19067498
• SMILES: c1(cn(c(c1)C#N)C)CN1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4/c1-22-13-17(11-19(22)12-21)15-24-8-2-7-23(9-10-24)14-16-3-5-18(20)6-4-16/h3-6,11,13H,2,7-10,14-15H2,1H3
• InChIKey: XMNQEXFKSDTASX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27470648
• LogD (pH = 7.4): 1.4896129
• Log P: 2.7685544
• 摩尔折射率: 95.5998 cm^3
• 极化性: 36.082573 Å^3
• 极化表面积: 35.2 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: 1.75
• LOG S: -2.33
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4