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

• ChemBase编号: 318591
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(cn(c(c1)C#N)CC)CN1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)Cc1cn(c(c1)C#N)CC
• InChI: InChI=1S/C17H27N3O/c1-3-20-14-16(10-17(20)11-18)13-19-8-4-6-15(12-19)7-5-9-21-2/h10,14-15H,3-9,12-13H2,1-2H3
• InChIKey: XBSPFHGBCZBPHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.393897
• LogD (pH = 7.4): 1.2976502
• Log P: 2.6620321
• 摩尔折射率: 87.0994 cm^3
• 极化性: 33.376648 Å^3
• 极化表面积: 41.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.29
• 极化表面积: 41.19 Å^2
• 可自由旋转的化学键: 7