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

• ChemBase编号: 564795
• 分子式: C18H21FN4
• 平均质量: 312.3845432
• 单一同位素质量: 312.17502491
• SMILES: c1(cn(c(c1)C#N)C)CN1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4/c1-21-13-15(11-18(21)12-20)14-22-7-2-8-23(10-9-22)17-5-3-16(19)4-6-17/h3-6,11,13H,2,7-10,14H2,1H3
• InChIKey: CNXVGBJYCSJLQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[4-(4-fluorophenyl)-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): 0.17965236
• LogD (pH = 7.4): 1.9485786
• Log P: 2.9352016
• 摩尔折射率: 91.4857 cm^3
• 极化性: 33.85892 Å^3
• 极化表面积: 35.2 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: 2
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.62
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 3