4-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 607714
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c1(cn(c(c1)C#N)C)CN1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O/c1-22-11-16(9-18(22)10-21)13-23-8-2-3-15(12-23)14-24-19-6-4-17(20)5-7-19/h4-7,9,11,15H,2-3,8,12-14H2,1H3
• InChIKey: HDJGJBZNTJOAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}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): 0.56621104
• LogD (pH = 7.4): 2.3374977
• Log P: 3.2913706
• 摩尔折射率: 92.7751 cm^3
• 极化性: 35.239162 Å^3
• 极化表面积: 41.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.37
• 极化表面积: 41.19 Å^2
• 可自由旋转的化学键: 5