3-methyl-N-[1-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]butanamide

• ChemBase ID: 402904
• Molecular Formular: C21H32N6O2S
• Molecular Mass: 432.58278
• Monoisotopic Mass: 432.23074529
• SMILES: c1(ncc(s1)CN1CCC(n2c(NC(=O)CC(C)C)ccn2)CC1)N1CCOCC1
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C21H32N6O2S/c1-16(2)13-20(28)24-19-3-6-23-27(19)17-4-7-25(8-5-17)15-18-14-22-21(30-18)26-9-11-29-12-10-26/h3,6,14,16-17H,4-5,7-13,15H2,1-2H3,(H,24,28)
• InChIKey: HAPGGRKNINHRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[1-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]butanamide
• IUPAC Traditional name: 3-methyl-N-[2-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)pyrazol-3-yl]butanamide
• Synonyms: 3-methyl-N-[1-(1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519819
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.15103352
• LogD (pH = 7.4): 1.608093
• Log P: 2.2765357
• Molar Refractivity: 130.8868 cm^3
• Polarizability: 45.179146 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -5.11
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6