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

• ChemBase编号: 512947
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCC(C(=O)N)CC1)O
• Canonical SMILES: NC(=O)C1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H29N3O2/c17-15(20)13-5-10-18(11-6-13)12-16(21)7-3-9-19-8-2-1-4-14(16)19/h13-14,21H,1-12H2,(H2,17,20)/t14-,16-/m1/s1
• InChIKey: WSCQYNFHURVPHT-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.829503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.574682
• LogD (pH = 7.4): -2.9653895
• Log P: 0.08434646
• 摩尔折射率: 83.4166 cm^3
• 极化性: 32.89506 Å^3
• 极化表面积: 69.8 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: 2
• Log P: -0.05
• LOG S: -2.62
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 3