1-benzoyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine

• ChemBase ID: 695403
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: n1c(c(sc1CCC)CNC1CCN(C(=O)c2ccccc2)CC1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC1CCN(CC1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C20H27N3OS/c1-3-7-19-22-15(2)18(25-19)14-21-17-10-12-23(13-11-17)20(24)16-8-5-4-6-9-16/h4-6,8-9,17,21H,3,7,10-14H2,1-2H3
• InChIKey: XYSLZLRHNAOSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-benzoyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
• Synonyms: 1-benzoyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24620755
• LogD (pH = 7.4): 1.1581024
• Log P: 2.8302412
• Molar Refractivity: 102.9514 cm^3
• Polarizability: 39.573177 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.8
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6