N-[(2-chlorophenyl)methyl]-3-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 639798
• Molecular Formular: C20H24ClN3O2S
• Molecular Mass: 405.94146
• Monoisotopic Mass: 405.1277757
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)c(ncs1)C
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C20H24ClN3O2S/c1-14-19(27-13-23-14)20(26)24-10-4-5-15(12-24)8-9-18(25)22-11-16-6-2-3-7-17(16)21/h2-3,6-7,13,15H,4-5,8-12H2,1H3,(H,22,25)
• InChIKey: QEPXHXBDYSHWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.367203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7233121
• LogD (pH = 7.4): 2.7233262
• Log P: 2.7233264
• Molar Refractivity: 108.1311 cm^3
• Polarizability: 41.270966 Å^3
• Polar Surface Area: 62.3 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: 2.52
• LOG S: -4.97
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6