1-(2-methylphenyl)-4-[1-(thiophene-3-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 856597
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: N1(C(=O)c2cscc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccsc1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H27N3OS/c1-17-5-2-3-7-20(17)23-12-10-22(11-13-23)19-6-4-9-24(15-19)21(25)18-8-14-26-16-18/h2-3,5,7-8,14,16,19H,4,6,9-13,15H2,1H3
• InChIKey: LTRDBJWSYSSTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-[1-(thiophene-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2-methylphenyl)-4-[1-(thiophene-3-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(2-methylphenyl)-4-[1-(3-thienylcarbonyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8305604
• LogD (pH = 7.4): 3.4530985
• Log P: 3.7875504
• Molar Refractivity: 108.8557 cm^3
• Polarizability: 40.9635 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.8
• LOG S: -4.41
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3