(1R,9aR)-1-[4-(pyridin-4-yl)piperazine-1-carbonyl]-octahydro-1H-quinolizine

• ChemBase编号: 853104
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: [C@H]1(C(=O)N2CCN(c3ccncc3)CC2)[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H28N4O/c24-19(17-4-3-11-22-10-2-1-5-18(17)22)23-14-12-21(13-15-23)16-6-8-20-9-7-16/h6-9,17-18H,1-5,10-15H2/t17-,18-/m1/s1
• InChIKey: WRSZCTOVELUNFE-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[4-(pyridin-4-yl)piperazine-1-carbonyl]-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-[4-(pyridin-4-yl)piperazine-1-carbonyl]-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.684071
• LogD (pH = 7.4): -0.93373805
• Log P: 1.4902977
• 摩尔折射率: 96.0355 cm^3
• 极化性: 36.89477 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.11
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2