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

• ChemBase ID: 700258
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: n1c(scc1CNC(=O)c1cc(C2CNCCC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C20H21N5OS/c26-19(15-5-1-4-14(10-15)16-6-2-7-21-11-16)24-12-17-13-27-20(25-17)18-22-8-3-9-23-18/h1,3-5,8-10,13,16,21H,2,6-7,11-12H2,(H,24,26)
• InChIKey: FIUNTNIVKDLCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.75636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.92836416
• LogD (pH = 7.4): -0.0864745
• Log P: 2.406382
• Molar Refractivity: 126.7167 cm^3
• Polarizability: 40.1428 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.12
• LOG S: -3.78
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5