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

• ChemBase编号: 816632
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(CC1)N1CCC(CC1)O
• InChI: InChI=1S/C18H28N4O/c1-2-21-14-15(11-17(21)12-19)13-20-7-3-16(4-8-20)22-9-5-18(23)6-10-22/h11,14,16,18,23H,2-10,13H2,1H3
• InChIKey: PYEPFZMDRZBPGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-[(4-hydroxy-1,4'-bipiperidin-1'-yl)methyl]-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6968665
• LogD (pH = 7.4): -1.65551
• Log P: 0.69597375
• 摩尔折射率: 93.7793 cm^3
• 极化性: 35.94117 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.26
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4