3-(3,4-dimethoxybenzoyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine

• ChemBase ID: 572886
• Molecular Formular: C22H25N3O3S
• Molecular Mass: 411.5172
• Monoisotopic Mass: 411.16166268
• SMILES: n1(c2nccs2)c(CN2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)ccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C22H25N3O3S/c1-27-19-8-7-16(13-20(19)28-2)21(26)17-5-3-10-24(14-17)15-18-6-4-11-25(18)22-23-9-12-29-22/h4,6-9,11-13,17H,3,5,10,14-15H2,1-2H3
• InChIKey: AEJQGTLJLUZVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine
• Synonyms: (3,4-dimethoxyphenyl)(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.539743
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7952002
• LogD (pH = 7.4): 3.4410906
• Log P: 3.8071198
• Molar Refractivity: 123.8837 cm^3
• Polarizability: 43.79102 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.58
• LOG S: -3.11
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5