3-(5-chloro-2-methoxybenzoyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine

• ChemBase ID: 682387
• Molecular Formular: C21H22ClN3O2S
• Molecular Mass: 415.93628
• Monoisotopic Mass: 415.11212564
• SMILES: n1(c2nccs2)c(CN2CC(C(=O)c3c(ccc(c3)Cl)OC)CCC2)ccc1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cccn1c1nccs1)Cl
• InChI: InChI=1S/C21H22ClN3O2S/c1-27-19-7-6-16(22)12-18(19)20(26)15-4-2-9-24(13-15)14-17-5-3-10-25(17)21-23-8-11-28-21/h3,5-8,10-12,15H,2,4,9,13-14H2,1H3
• InChIKey: OIYVWPRAGBZONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2-methoxybenzoyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine
• IUPAC Traditional name: 3-(5-chloro-2-methoxybenzoyl)-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine
• Synonyms: (5-chloro-2-methoxyphenyl)(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.862426
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7641954
• LogD (pH = 7.4): 4.3121743
• Log P: 4.5688357
• Molar Refractivity: 122.2253 cm^3
• Polarizability: 43.14392 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.66
• LOG S: -4.06
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5