3-[3-(propan-2-yloxy)benzoyl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine

• ChemBase ID: 584857
• Molecular Formular: C23H27N3O2S
• Molecular Mass: 409.54438
• Monoisotopic Mass: 409.18239812
• SMILES: n1(c2nccs2)c(CN2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccn1c1nccs1)C
• InChI: InChI=1S/C23H27N3O2S/c1-17(2)28-21-9-3-6-18(14-21)22(27)19-7-4-11-25(15-19)16-20-8-5-12-26(20)23-24-10-13-29-23/h3,5-6,8-10,12-14,17,19H,4,7,11,15-16H2,1-2H3
• InChIKey: ZHBVDSLPFXOAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yloxy)benzoyl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine
• Synonyms: (3-isopropoxyphenyl)(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.346384
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6791444
• LogD (pH = 7.4): 4.343448
• Log P: 4.738174
• Molar Refractivity: 126.5879 cm^3
• Polarizability: 44.94628 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.74
• LOG S: -4.23
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6