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

• ChemBase编号: 483167
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C20H25N3O2/c1-15-16(12-17(13-21)22(15)2)14-23-10-8-18(9-11-23)25-20-7-5-4-6-19(20)24-3/h4-7,12,18H,8-11,14H2,1-3H3
• InChIKey: HGVGCCVXJVNDEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(2-methoxyphenoxy)-1-piperidinyl]methyl}-1,5-dimethyl-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): 0.1711752
• LogD (pH = 7.4): 1.9402691
• Log P: 2.6884015
• 摩尔折射率: 99.4524 cm^3
• 极化性: 38.028507 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: 2.77
• LOG S: -3.3
• 极化表面积: 50.42 Å^2
• 可自由旋转的化学键: 5