N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 227722
• Molecular Formular: C22H35N5O
• Molecular Mass: 385.5462
• Monoisotopic Mass: 385.28416077
• SMILES: c1(N2CCC(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)cc(n1)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H35N5O/c1-16-14-17(2)25-22(24-16)27-12-8-18(9-13-27)21(28)23-15-19-6-5-11-26-10-4-3-7-20(19)26/h14,18-20H,3-13,15H2,1-2H3,(H,23,28)/t19-,20+/m0/s1
• InChIKey: NFDKTFHFPOGECM-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide

Database IDs

• PubChem SID: 164283632
• PubChem CID: 71754844

CALCULATED PROPERTIES

• Acid pKa: 15.719465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4625534
• LogD (pH = 7.4): -0.027098702
• Log P: 2.0282466
• Molar Refractivity: 113.3632 cm^3
• Polarizability: 43.219093 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds