2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}-N-methylacetamide

• ChemBase ID: 469260
• Molecular Formular: C18H33N3O
• Molecular Mass: 307.47412
• Monoisotopic Mass: 307.26236269
• SMILES: N12[C@@H]([C@H](CN3CCC(CC(=O)NC)CC3)CCC1)CCCC2
• Canonical SMILES: CNC(=O)CC1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H33N3O/c1-19-18(22)13-15-7-11-20(12-8-15)14-16-5-4-10-21-9-3-2-6-17(16)21/h15-17H,2-14H2,1H3,(H,19,22)/t16-,17+/m0/s1
• InChIKey: DWGJRNMGDMYJAH-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}-N-methylacetamide
• Synonyms: N-methyl-2-{1-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4-piperidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.032095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.216587
• LogD (pH = 7.4): -1.7406552
• Log P: 1.3077118
• Molar Refractivity: 91.6465 cm^3
• Polarizability: 35.96096 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -3.0
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4