3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 410360
• Molecular Formular: C25H26N2O3S
• Molecular Mass: 434.55054
• Monoisotopic Mass: 434.1664137
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C25H26N2O3S/c1-18-23(31-17-26-18)13-14-24(28)27-15-5-6-20(16-27)25(29)19-9-11-22(12-10-19)30-21-7-3-2-4-8-21/h2-4,7-12,17,20H,5-6,13-16H2,1H3
• InChIKey: CQCUMYPSWYMXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.502457
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1017857
• LogD (pH = 7.4): 4.1021147
• Log P: 4.102119
• Molar Refractivity: 121.606 cm^3
• Polarizability: 46.88597 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.31
• LOG S: -5.07
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 7