1,5-dimethyl-4-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 716562
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C19H30N4O/c1-16-17(13-19(14-20)21(16)2)15-23-7-4-3-5-18(23)6-8-22-9-11-24-12-10-22/h13,18H,3-12,15H2,1-2H3
• InChIKey: MXXNYLGHJZXLDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}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): -2.0215068
• LogD (pH = 7.4): 0.03335994
• Log P: 1.9640985
• 摩尔折射率: 98.7762 cm^3
• 极化性: 37.77897 Å^3
• 极化表面积: 44.43 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.12
• 极化表面积: 44.43 Å^2
• 可自由旋转的化学键: 5