1-(4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 525740
• Molecular Formular: C20H23NO3S
• Molecular Mass: 357.46652
• Monoisotopic Mass: 357.1398646
• SMILES: c1(scc(c1)CN1CC(C(=O)c2cc(OC)ccc2)CCC1)C(=O)C
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H23NO3S/c1-14(22)19-9-15(13-25-19)11-21-8-4-6-17(12-21)20(23)16-5-3-7-18(10-16)24-2/h3,5,7,9-10,13,17H,4,6,8,11-12H2,1-2H3
• InChIKey: ANGZSGSGDFDOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[3-(3-methoxybenzoyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898128
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9365361
• LogD (pH = 7.4): 3.1224892
• Log P: 3.2107573
• Molar Refractivity: 100.4016 cm^3
• Polarizability: 38.580822 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.57
• LOG S: -2.59
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5