1-[4-(2-methoxy-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 683168
• Molecular Formular: C22H26N2O4S
• Molecular Mass: 414.51784
• Monoisotopic Mass: 414.16132832
• SMILES: N1(C(=O)c2cc(c(OC3CCN(C(=O)C)CC3)cc2)OC)Cc2c(scc2)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C22H26N2O4S/c1-15(25)23-9-5-18(6-10-23)28-19-4-3-16(13-20(19)27-2)22(26)24-11-7-21-17(14-24)8-12-29-21/h3-4,8,12-13,18H,5-7,9-11,14H2,1-2H3
• InChIKey: ZMDOZAGAVSMMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methoxy-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-methoxy-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenoxy)piperidin-1-yl]ethanone
• Synonyms: 5-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.886839
• LogD (pH = 7.4): 1.8868392
• Log P: 1.8868392
• Molar Refractivity: 112.501 cm^3
• Polarizability: 42.799786 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.28
• LOG S: -3.56
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3