1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 721955
• Molecular Formular: C22H27NO3S
• Molecular Mass: 385.51968
• Monoisotopic Mass: 385.17116473
• SMILES: N1(C(=O)CCCc2sccc2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C22H27NO3S/c1-16-14-18(26-2)10-11-20(16)22(25)17-6-4-12-23(15-17)21(24)9-3-7-19-8-5-13-27-19/h5,8,10-11,13-14,17H,3-4,6-7,9,12,15H2,1-2H3
• InChIKey: WKNDCNGSXGKHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• Synonyms: (4-methoxy-2-methylphenyl){1-[4-(2-thienyl)butanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.679878
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3924294
• LogD (pH = 7.4): 4.39243
• Log P: 4.39243
• Molar Refractivity: 108.7765 cm^3
• Polarizability: 41.803204 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.16
• LOG S: -4.45
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6