4-(piperidin-3-ylmethyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase ID: 458905
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: n1c(scc1CNC(=O)c1ccc(CC2CNCCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CC1CCCNC1)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C20H27N3OS/c1-14(2)20-23-18(13-25-20)12-22-19(24)17-7-5-15(6-8-17)10-16-4-3-9-21-11-16/h5-8,13-14,16,21H,3-4,9-12H2,1-2H3,(H,22,24)
• InChIKey: HMDXUPHRJVNSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-3-ylmethyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-4-(piperidin-3-ylmethyl)benzamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-4-(3-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9648695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2789431
• LogD (pH = 7.4): 0.8447274
• Log P: 3.506474
• Molar Refractivity: 102.919 cm^3
• Polarizability: 39.577312 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.4
• LOG S: -4.71
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6