1,5-dimethyl-4-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 842898
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O/c1-16-6-8-21(9-7-16)25-15-18-5-4-10-24(13-18)14-19-11-20(12-22)23(3)17(19)2/h6-9,11,18H,4-5,10,13-15H2,1-3H3
• InChIKey: UWIQPJUKNYPGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}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): 0.91522616
• LogD (pH = 7.4): 2.6486712
• Log P: 3.8616514
• 摩尔折射率: 102.7496 cm^3
• 极化性: 39.128983 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: 3.75
• LOG S: -4.12
• 极化表面积: 41.19 Å^2
• 可自由旋转的化学键: 5