1-ethyl-4-({3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 488232
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(cn(c(c1)C#N)CC)CN1C(CC(=O)N2CCC(CC2)O)COCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCOCC1CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C19H28N4O3/c1-2-21-12-15(9-16(21)11-20)13-23-7-8-26-14-17(23)10-19(25)22-5-3-18(24)4-6-22/h9,12,17-18,24H,2-8,10,13-14H2,1H3
• InChIKey: SBYJCWDNCKHMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-({3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-({3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-4-morpholinyl}methyl)-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2047192
• LogD (pH = 7.4): -0.1895262
• Log P: -0.1341602
• 摩尔折射率: 99.4725 cm^3
• 极化性: 38.179535 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.98
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5