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

• ChemBase ID: 565700
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: n1c(csc1CCC)CNC(=O)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: CCCc1scc(n1)CNC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C20H27N3OS/c1-2-4-19-23-18(14-25-19)13-22-20(24)17-6-3-5-16(12-17)11-15-7-9-21-10-8-15/h3,5-6,12,14-15,21H,2,4,7-11,13H2,1H3,(H,22,24)
• InChIKey: CAGLFUCXVFAVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.823675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.097799644
• LogD (pH = 7.4): 0.5554379
• Log P: 3.3301027
• Molar Refractivity: 103.0225 cm^3
• Polarizability: 39.577316 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -4.88
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7