1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-(3,4-dimethoxybenzoyl)piperidine

• ChemBase ID: 527522
• Molecular Formular: C22H28ClN3O3S
• Molecular Mass: 449.99402
• Monoisotopic Mass: 449.15399045
• SMILES: n1c(sc(c1Cl)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)N1CCCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C22H28ClN3O3S/c1-28-17-8-7-15(12-18(17)29-2)20(27)16-6-5-9-25(13-16)14-19-21(23)24-22(30-19)26-10-3-4-11-26/h7-8,12,16H,3-6,9-11,13-14H2,1-2H3
• InChIKey: QFOGUAYGHRRTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-(3,4-dimethoxybenzoyl)piperidine
• IUPAC Traditional name: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-(3,4-dimethoxybenzoyl)piperidine
• Synonyms: (1-{[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)(3,4-dimethoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.539986
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.019181
• LogD (pH = 7.4): 4.285739
• Log P: 4.3961024
• Molar Refractivity: 121.8736 cm^3
• Polarizability: 46.232346 Å^3
• Polar Surface Area: 54.9 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: 4.5
• LOG S: -4.01
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5