1-(cyclopropylmethyl)-4-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperazine

• ChemBase ID: 641314
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: c1(ncc(s1)CN1CCN(CC2CC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C19H25N3OS/c1-23-17-4-2-3-16(11-17)19-20-12-18(24-19)14-22-9-7-21(8-10-22)13-15-5-6-15/h2-4,11-12,15H,5-10,13-14H2,1H3
• InChIKey: DMYLDJTUVJGKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperazine
• IUPAC Traditional name: 1-(cyclopropylmethyl)-4-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperazine
• Synonyms: 1-(cyclopropylmethyl)-4-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5784884
• LogD (pH = 7.4): 2.3529034
• Log P: 3.2006707
• Molar Refractivity: 109.1501 cm^3
• Polarizability: 39.0712 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -3.27
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6