1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase ID: 460701
• Molecular Formular: C21H28N4OS
• Molecular Mass: 384.53822
• Monoisotopic Mass: 384.19838254
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)c(ncs1)C
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C21H28N4OS/c1-16-6-3-4-8-19(16)24-12-10-23(11-13-24)18-7-5-9-25(14-18)21(26)20-17(2)22-15-27-20/h3-4,6,8,15,18H,5,7,9-14H2,1-2H3
• InChIKey: DBUHIIBNHBJYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• Synonyms: 1-(2-methylphenyl)-4-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3407899
• LogD (pH = 7.4): 2.7589672
• Log P: 2.9297109
• Molar Refractivity: 111.3339 cm^3
• Polarizability: 41.855225 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.25
• LOG S: -3.92
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3