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

• ChemBase编号: 558711
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(cn(c(c1)C#N)C)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C17H26N4O/c1-19-11-14(9-16(19)10-18)12-20-7-4-15(5-8-20)21-6-2-3-17(22)13-21/h9,11,15,17,22H,2-8,12-13H2,1H3
• InChIKey: KBZVABNODVUCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-[(3-hydroxy-1,4'-bipiperidin-1'-yl)methyl]-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.886035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.657706
• LogD (pH = 7.4): -1.6639391
• Log P: 0.79656875
• 摩尔折射率: 88.8099 cm^3
• 极化性: 34.098953 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.05
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 3