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

• ChemBase编号: 612390
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(cc([nH]c1)C#N)CN1CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C16H24N4O/c17-9-15-8-14(10-18-15)11-20-7-4-16(21,13-20)12-19-5-2-1-3-6-19/h8,10,18,21H,1-7,11-13H2
• InChIKey: WAPLBHJXMUIEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• 别名: 4-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.406578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7872558
• LogD (pH = 7.4): -1.6317073
• Log P: 0.8215032
• 摩尔折射率: 83.8682 cm^3
• 极化性: 32.338284 Å^3
• 极化表面积: 66.29 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: 2
• Log P: 1.35
• LOG S: -1.71
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4