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

• ChemBase编号: 553095
• 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)C)CN1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)Cc1cc(n(c1)C)C#N
• InChI: InChI=1S/C20H25N3O2/c1-22-12-17(9-18(22)11-21)14-23-8-4-5-16(13-23)15-25-20-7-3-6-19(10-20)24-2/h3,6-7,9-10,12,16H,4-5,8,13-15H2,1-2H3
• InChIKey: MEAONWURPHVNGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenoxymethyl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[3-(3-methoxyphenoxymethyl)piperidin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-({3-[(3-methoxyphenoxy)methyl]-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): 0.2636419
• LogD (pH = 7.4): 2.0347807
• Log P: 2.9909976
• 摩尔折射率: 99.0219 cm^3
• 极化性: 38.105614 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: 2.63
• LOG S: -3.18
• 极化表面积: 50.42 Å^2
• 可自由旋转的化学键: 6