2-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 693129
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(c2c(C#N)cccn2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C16H22N4O2/c17-10-12-2-1-6-18-16(12)20-9-5-14(15(22)11-20)19-7-3-13(21)4-8-19/h1-2,6,13-15,21-22H,3-5,7-9,11H2/t14-,15-/m1/s1
• InChIKey: CGCMVDDNOIKFOP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[(3'R*,4'R*)-3',4-dihydroxy-1,4'-bipiperidin-1'-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.163285
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9914656
• LogD (pH = 7.4): -1.261596
• Log P: -0.031257994
• 摩尔折射率: 84.6373 cm^3
• 极化性: 32.13881 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -0.18
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2