3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 775315
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c1(nnc[nH]1)C1CCN(C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc[nH]1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H31N5O/c25-18(24-12-8-16(9-13-24)19-20-14-21-22-19)7-6-15-4-3-11-23-10-2-1-5-17(15)23/h14-17H,1-13H2,(H,20,21,22)/t15-,17+/m0/s1
• InChIKey: OJYDLVMSMJTKNF-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• Synonyms: (1S,9aR)-1-{3-oxo-3-[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]propyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.076317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5692427
• LogD (pH = 7.4): -1.3630532
• Log P: 0.3812455
• Molar Refractivity: 100.3048 cm^3
• Polarizability: 38.1205 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -3.15
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4