(1S,9aR)-1-{[4-(1H-1,2,3-benzotriazol-1-yl)piperidin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase编号: 752687
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: n1n(c2c(n1)cccc2)C1CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)CN1CCC(CC1)n1nnc2c1cccc2
• InChI: InChI=1S/C21H31N5/c1-2-9-21-19(7-1)22-23-26(21)18-10-14-24(15-11-18)16-17-6-5-13-25-12-4-3-8-20(17)25/h1-2,7,9,17-18,20H,3-6,8,10-16H2/t17-,20+/m0/s1
• InChIKey: CXWIXBDEMDYNFI-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[4-(1H-1,2,3-benzotriazol-1-yl)piperidin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[4-(1,2,3-benzotriazol-1-yl)piperidin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{[4-(1H-1,2,3-benzotriazol-1-yl)piperidin-1-yl]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6944964
• LogD (pH = 7.4): -0.4472633
• Log P: 2.8908613
• 摩尔折射率: 116.7077 cm^3
• 极化性: 42.217323 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 2.54
• LOG S: -2.94
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3