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

• ChemBase ID: 752687
• Molecular Formular: C21H31N5
• Molecular Mass: 353.50434
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-{[4-(1H-1,2,3-benzotriazol-1-yl)piperidin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC Traditional name: (1S,9aR)-1-{[4-(1,2,3-benzotriazol-1-yl)piperidin-1-yl]methyl}-octahydro-1H-quinolizine
• Synonyms: (1S,9aR)-1-{[4-(1H-1,2,3-benzotriazol-1-yl)piperidin-1-yl]methyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6944964
• LogD (pH = 7.4): -0.4472633
• Log P: 2.8908613
• Molar Refractivity: 116.7077 cm^3
• Polarizability: 42.217323 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -2.94
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3