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

• ChemBase编号: 521985
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(C[C@]2([C@@H]3N(CCC2)CCCC3)O)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H31N5O2/c21-18(26)16-5-3-8-22-19(16)25-13-11-23(12-14-25)15-20(27)7-4-10-24-9-2-1-6-17(20)24/h3,5,8,17,27H,1-2,4,6-7,9-15H2,(H2,21,26)/t17-,20-/m1/s1
• InChIKey: AQFXSNOWRNYHIP-YLJYHZDGSA-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}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-(4-{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}piperazin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.483472
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.761097
• LogD (pH = 7.4): -1.4298269
• Log P: 0.78384364
• 摩尔折射率: 106.9961 cm^3
• 极化性: 40.678608 Å^3
• 极化表面积: 85.93 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: 0.74
• LOG S: -2.55
• 极化表面积: 85.93 Å^2
• 可自由旋转的化学键: 4