N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 552744
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: N(C(=O)c1c(c(NC(=O)C2CCN(CC2)C(C)C)ccc1)C)c1nccs1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)Nc1cccc(c1C)C(=O)Nc1nccs1
• InChI: InChI=1S/C20H26N4O2S/c1-13(2)24-10-7-15(8-11-24)18(25)22-17-6-4-5-16(14(17)3)19(26)23-20-21-9-12-27-20/h4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H,22,25)(H,21,23,26)
• InChIKey: SACKOIKJFVXWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}piperidine-4-carboxamide
• Synonyms: 1-isopropyl-N-{2-methyl-3-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.08571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0495529
• LogD (pH = 7.4): 1.3784908
• Log P: 3.419314
• Molar Refractivity: 111.0711 cm^3
• Polarizability: 41.066708 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -3.39
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5