3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]propanamide

• ChemBase ID: 423664
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)N[C@@H]2[C@H](NC(C)C)CC2)CC1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)CCN1CCN(CC1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H34N4O/c1-16(2)22-19-7-8-20(19)23-21(26)9-10-24-11-13-25(14-12-24)18-6-4-5-17(3)15-18/h4-6,15-16,19-20,22H,7-14H2,1-3H3,(H,23,26)/t19-,20+/m1/s1
• InChIKey: PJLCNUUICUWNAJ-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• Synonyms: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2232792
• LogD (pH = 7.4): -0.5127688
• Log P: 2.5078714
• Molar Refractivity: 107.854 cm^3
• Polarizability: 41.82917 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -3.38
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7