1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 491236
• 分子式: C21H38N4O
• 平均质量: 362.55262
• 单一同位素质量: 362.30456186
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2)N1CCCCC1
• InChI: InChI=1S/C21H38N4O/c22-20(26)21(25-13-3-1-4-14-25)9-15-23(16-10-21)17-18-7-6-12-24-11-5-2-8-19(18)24/h18-19H,1-17H2,(H2,22,26)/t18-,19+/m0/s1
• InChIKey: HZIMAFWWNTYHDI-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 16.148104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.6423855
• LogD (pH = 7.4): -2.1808202
• Log P: 1.4056264
• 摩尔折射率: 107.5103 cm^3
• 极化性: 42.285046 Å^3
• 极化表面积: 52.81 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.13
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 4