N-[(2-chlorophenyl)methyl]-3-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 844756
• Molecular Formular: C23H27ClN4OS
• Molecular Mass: 443.00468
• Monoisotopic Mass: 442.15941018
• SMILES: n1(c2nccs2)c(CN2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)ccc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C23H27ClN4OS/c24-21-8-2-1-6-19(21)15-26-22(29)10-9-18-5-3-12-27(16-18)17-20-7-4-13-28(20)23-25-11-14-30-23/h1-2,4,6-8,11,13-14,18H,3,5,9-10,12,15-17H2,(H,26,29)
• InChIKey: LFJBQVZQGLGIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(2-chlorobenzyl)-3-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9482372
• LogD (pH = 7.4): 3.7199633
• Log P: 4.6686907
• Molar Refractivity: 132.5296 cm^3
• Polarizability: 47.295895 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.21
• LOG S: -5.22
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8