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

• ChemBase编号: 734743
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(cn(c(c1)C#N)C)CN1CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)Cc1cn(c(c1)C#N)C
• InChI: InChI=1S/C19H23N3O2/c1-21-13-15(11-16(21)12-20)14-22-9-7-19(8-10-22)24-18-5-3-17(23-2)4-6-18/h3-6,11,13,19H,7-10,14H2,1-2H3
• InChIKey: NJPIZERGJONHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[4-(4-methoxyphenoxy)-1-piperidinyl]methyl}-1-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): 0.113261476
• LogD (pH = 7.4): 1.8642142
• Log P: 2.48884
• 摩尔折射率: 94.3027 cm^3
• 极化性: 36.261868 Å^3
• 极化表面积: 50.42 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.93
• 极化表面积: 50.42 Å^2
• 可自由旋转的化学键: 5