2-[4-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 819588
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(N2CCC(NC[C@]3([C@@H]4N(CCC3)CCCC4)O)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H31N5O/c22-15-17-5-3-10-23-20(17)26-13-7-18(8-14-26)24-16-21(27)9-4-12-25-11-2-1-6-19(21)25/h3,5,10,18-19,24,27H,1-2,4,6-9,11-14,16H2/t19-,21-/m1/s1
• InChIKey: GEXXJYVNHZHAJV-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-({[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[4-({[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}amino)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.840568
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.031813
• LogD (pH = 7.4): -1.734894
• Log P: 1.5859381
• 摩尔折射率: 107.7456 cm^3
• 极化性: 41.512527 Å^3
• 极化表面积: 75.42 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: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.5
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4