N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase ID: 662622
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C22H33N3O/c1-17-4-2-6-19(16-17)25-14-12-24(13-15-25)11-10-22(26)23-21-9-8-18-5-3-7-20(18)21/h2,4,6,16,18,20-21H,3,5,7-15H2,1H3,(H,23,26)/t18-,20-,21-/m0/s1
• InChIKey: YPGSRMWXAAYKFK-JBACZVJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• Synonyms: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.92214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0267804
• LogD (pH = 7.4): 2.797184
• Log P: 3.5610967
• Molar Refractivity: 107.313 cm^3
• Polarizability: 41.41522 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.78
• LOG S: -5.02
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5