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

• ChemBase编号: 655335
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)Cc1cn(c(c1)C#N)CC
• InChI: InChI=1S/C20H25N3O2/c1-3-23-15-16(12-17(23)13-21)14-22-10-8-20(9-11-22)25-19-6-4-18(24-2)5-7-19/h4-7,12,15,20H,3,8-11,14H2,1-2H3
• InChIKey: MTEZFLCWVYPPEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(4-methoxyphenoxy)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52598244
• LogD (pH = 7.4): 2.266258
• Log P: 2.845648
• 摩尔折射率: 99.0513 cm^3
• 极化性: 38.104267 Å^3
• 极化表面积: 50.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.49
• 极化表面积: 50.42 Å^2
• 可自由旋转的化学键: 6