(1S,9aR)-1-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase ID: 483110
• Molecular Formular: C19H30N4
• Molecular Mass: 314.4683
• Monoisotopic Mass: 314.24704698
• SMILES: N1(c2ncccc2)CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H30N4/c1-3-9-20-19(8-1)23-14-12-21(13-15-23)16-17-6-5-11-22-10-4-2-7-18(17)22/h1,3,8-9,17-18H,2,4-7,10-16H2/t17-,18+/m0/s1
• InChIKey: MYWDLSFGZGRMFY-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC Traditional name: (1S,9aR)-1-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• Synonyms: (1S,9aR)-1-{[4-(2-pyridinyl)-1-piperazinyl]methyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8138633
• LogD (pH = 7.4): 0.36258104
• Log P: 2.744291
• Molar Refractivity: 96.6758 cm^3
• Polarizability: 37.23682 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -2.96
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3