(1S,9aR)-1-[(4-phenylpiperidin-1-yl)methyl]-octahydro-1H-quinolizine

• ChemBase ID: 409447
• Molecular Formular: C21H32N2
• Molecular Mass: 312.49218
• Monoisotopic Mass: 312.25654903
• SMILES: N12[C@@H]([C@H](CN3CCC(CC3)c3ccccc3)CCC1)CCCC2
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H32N2/c1-2-7-18(8-3-1)19-11-15-22(16-12-19)17-20-9-6-14-23-13-5-4-10-21(20)23/h1-3,7-8,19-21H,4-6,9-17H2/t20-,21+/m0/s1
• InChIKey: HKSVMWUXZKWPRC-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-[(4-phenylpiperidin-1-yl)methyl]-octahydro-1H-quinolizine
• IUPAC Traditional name: (1S,9aR)-1-[(4-phenylpiperidin-1-yl)methyl]-octahydro-1H-quinolizine
• Synonyms: (1S,9aR)-1-[(4-phenyl-1-piperidinyl)methyl]octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6700599
• LogD (pH = 7.4): 0.5678764
• Log P: 3.9004555
• Molar Refractivity: 98.7562 cm^3
• Polarizability: 38.811714 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.42
• LOG S: -4.25
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3