3-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(pyridin-3-ylmethyl)piperazin-2-one

• ChemBase ID: 449000
• Molecular Formular: C21H28N6O2S
• Molecular Mass: 428.55102
• Monoisotopic Mass: 428.19944517
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C21H28N6O2S/c1-16-24-18(15-30-16)14-25-7-9-26(10-8-25)20(28)11-19-21(29)23-5-6-27(19)13-17-3-2-4-22-12-17/h2-4,12,15,19H,5-11,13-14H2,1H3,(H,23,29)
• InChIKey: RZUIGMPQKKFPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(pyridin-3-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 3-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(pyridin-3-ylmethyl)piperazin-2-one
• Synonyms: 3-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-2-oxoethyl)-4-(3-pyridinylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.880542
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3855194
• LogD (pH = 7.4): -0.59597206
• Log P: -0.5775541
• Molar Refractivity: 115.2128 cm^3
• Polarizability: 44.694633 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.0
• LOG S: 0.03
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6