1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase ID: 412221
• Molecular Formular: C21H25NO4S
• Molecular Mass: 387.4925
• Monoisotopic Mass: 387.15042929
• SMILES: N1(C(=O)CCc2sccc2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)CCc1cccs1
• InChI: InChI=1S/C21H25NO4S/c1-25-18-9-7-15(13-19(18)26-2)21(24)16-5-3-11-22(14-16)20(23)10-8-17-6-4-12-27-17/h4,6-7,9,12-13,16H,3,5,8,10-11,14H2,1-2H3
• InChIKey: MSUGJAZCFDSFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• Synonyms: (3,4-dimethoxyphenyl){1-[3-(2-thienyl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.440315
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2767682
• LogD (pH = 7.4): 3.2767682
• Log P: 3.2767682
• Molar Refractivity: 105.5975 cm^3
• Polarizability: 40.732372 Å^3
• Polar Surface Area: 55.84 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: 2.96
• LOG S: -3.69
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5