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

• ChemBase编号: 828795
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C[C@]2([C@@H]3N(CCC2)CCCC3)O)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2)N1CCCCC1
• InChI: InChI=1S/C21H38N4O2/c22-19(26)20(25-13-3-1-4-14-25)9-15-23(16-10-20)17-21(27)8-6-12-24-11-5-2-7-18(21)24/h18,27H,1-17H2,(H2,22,26)/t18-,21-/m1/s1
• InChIKey: AQIQQJAVCWGTMB-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.828836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.5754004
• LogD (pH = 7.4): -3.0784698
• Log P: 0.5945385
• 摩尔折射率: 108.7522 cm^3
• 极化性: 42.899372 Å^3
• 极化表面积: 73.04 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: 1.26
• LOG S: -3.04
• 极化表面积: 73.04 Å^2
• 可自由旋转的化学键: 4