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

• ChemBase编号: 512663
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(cn(c(c1)C#N)CC)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O/c1-2-24-15-18(11-20(24)13-22)14-23-10-6-9-19(16-23)21(25)12-17-7-4-3-5-8-17/h3-5,7-8,11,15,19H,2,6,9-10,12,14,16H2,1H3
• InChIKey: MGGVARJQTPZNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[3-(phenylacetyl)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.401742
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4418064
• LogD (pH = 7.4): 3.1783597
• Log P: 3.7440915
• 摩尔折射率: 101.1048 cm^3
• 极化性: 38.677902 Å^3
• 极化表面积: 49.03 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.21
• 极化表面积: 49.03 Å^2
• 可自由旋转的化学键: 6