N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methylpropyl)piperidin-4-amine

• ChemBase ID: 420831
• Molecular Formular: C19H37N3
• Molecular Mass: 307.51718
• Monoisotopic Mass: 307.2987482
• SMILES: N12[C@@H]([C@H](CNC3CCN(CC3)CC(C)C)CCC1)CCCC2
• Canonical SMILES: CC(CN1CCC(CC1)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C19H37N3/c1-16(2)15-21-12-8-18(9-13-21)20-14-17-6-5-11-22-10-4-3-7-19(17)22/h16-20H,3-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: QDFGIZOPAFMLRK-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methylpropyl)piperidin-4-amine
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methylpropyl)piperidin-4-amine
• Synonyms: 1-isobutyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.672812
• LogD (pH = 7.4): -2.2011428
• Log P: 2.5173275
• Molar Refractivity: 95.8712 cm^3
• Polarizability: 38.162304 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -2.5
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 5