(2E)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 598024
• Molecular Formular: C22H25NO3S
• Molecular Mass: 383.5038
• Monoisotopic Mass: 383.15551467
• SMILES: N1(C(=O)/C=C/c2sccc2)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C22H25NO3S/c1-16(2)26-19-8-3-6-17(14-19)22(25)18-7-4-12-23(15-18)21(24)11-10-20-9-5-13-27-20/h3,5-6,8-11,13-14,16,18H,4,7,12,15H2,1-2H3/b11-10+
• InChIKey: SFDFXQLKKMXTTI-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: (3-isopropoxyphenyl){1-[(2E)-3-(2-thienyl)-2-propenoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.242771
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2883453
• LogD (pH = 7.4): 4.288346
• Log P: 4.288346
• Molar Refractivity: 109.241 cm^3
• Polarizability: 41.71173 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: 3
• H Donor: 0
• Log P: 4.68
• LOG S: -5.27
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5