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

• ChemBase ID: 775309
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: c1(nc(cs1)CNC(=O)c1cc(C2CNCCC2)ccc1)N1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C20H26N4OS/c25-19(16-6-3-5-15(11-16)17-7-4-8-21-12-17)22-13-18-14-26-20(23-18)24-9-1-2-10-24/h3,5-6,11,14,17,21H,1-2,4,7-10,12-13H2,(H,22,25)
• InChIKey: HIKAVLTZTHBGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7850685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32310125
• LogD (pH = 7.4): 0.41969544
• Log P: 2.89341
• Molar Refractivity: 106.1188 cm^3
• Polarizability: 40.065285 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.8
• LOG S: -3.44
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5