6-[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 325172
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: N1(c2ncc(C#N)cc2)CC(CC1)(CN1CCCCC1)O
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C16H22N4O/c17-10-14-4-5-15(18-11-14)20-9-6-16(21,13-20)12-19-7-2-1-3-8-19/h4-5,11,21H,1-3,6-9,12-13H2
• InChIKey: ZULFSLAEWVLXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
• 别名: 6-[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.984639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9247901
• LogD (pH = 7.4): -0.43597257
• Log P: 1.3650502
• 摩尔折射率: 83.2744 cm^3
• 极化性: 31.504261 Å^3
• 极化表面积: 63.39 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: 1.51
• LOG S: -1.83
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3