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

• ChemBase编号: 667379
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: N1(c2nccc(C#N)c2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: N#Cc1ccnc(c1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C16H23N5O/c1-19-6-8-20(9-7-19)14-3-5-21(12-15(14)22)16-10-13(11-17)2-4-18-16/h2,4,10,14-15,22H,3,5-9,12H2,1H3/t14-,15-/m1/s1
• InChIKey: FTJJHJMQLPSTDN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[(3R*,4R*)-3-hydroxy-4-(4-methyl-1-piperazinyl)-1-piperidinyl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.207207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.236032
• LogD (pH = 7.4): -0.46454334
• Log P: 0.497802
• 摩尔折射率: 86.9631 cm^3
• 极化性: 33.031994 Å^3
• 极化表面积: 66.63 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: 1
• Log P: -0.94
• LOG S: 0.15
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2