N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase ID: 819692
• Molecular Formular: C20H29N5OS
• Molecular Mass: 387.54216
• Monoisotopic Mass: 387.20928157
• SMILES: n1c(scc1CCCNC(=O)CCN1CCN(c2cc(ccc2)C)CC1)N
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCCc1csc(n1)N
• InChI: InChI=1S/C20H29N5OS/c1-16-4-2-6-18(14-16)25-12-10-24(11-13-25)9-7-19(26)22-8-3-5-17-15-27-20(21)23-17/h2,4,6,14-15H,3,5,7-13H2,1H3,(H2,21,23)(H,22,26)
• InChIKey: PFXLXFITYRVZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.569126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23907632
• LogD (pH = 7.4): 1.5958729
• Log P: 2.419296
• Molar Refractivity: 112.0077 cm^3
• Polarizability: 42.156204 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -3.81
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 8