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

• ChemBase编号: 356273
• 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)CN1CCC(CN2CCCCC2)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C19H30N4/c1-2-23-16-18(12-19(23)13-20)15-22-10-6-17(7-11-22)14-21-8-4-3-5-9-21/h12,16-17H,2-11,14-15H2,1H3
• InChIKey: REFPYAIQJSLDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(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): -3.2555838
• LogD (pH = 7.4): -0.84907633
• Log P: 2.688881
• 摩尔折射率: 97.015 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: 2.7
• LOG S: -3.06
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5