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

• ChemBase编号: 386219
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: c1(cn(c(c1)C#N)CC)CN1CC(CN2CCCCC2)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C19H30N4/c1-2-23-16-18(11-19(23)12-20)15-22-10-6-7-17(14-22)13-21-8-4-3-5-9-21/h11,16-17H,2-10,13-15H2,1H3
• InChIKey: WGPPIEWRYYYXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[3-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[3-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[3-(1-piperidinylmethyl)-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): -2.281164
• LogD (pH = 7.4): -0.1942435
• Log P: 2.7304378
• 摩尔折射率: 96.9162 cm^3
• 极化性: 37.180416 Å^3
• 极化表面积: 35.2 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.02
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5