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

• ChemBase ID: 503567
• Molecular Formular: C22H27NO3S
• Molecular Mass: 385.51968
• Monoisotopic Mass: 385.17116473
• SMILES: c1(scc(c1)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)C(=O)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C22H27NO3S/c1-15(2)26-20-8-4-6-18(11-20)22(25)19-7-5-9-23(13-19)12-17-10-21(16(3)24)27-14-17/h4,6,8,10-11,14-15,19H,5,7,9,12-13H2,1-3H3
• InChIKey: LLTIHWFBDPVCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898035
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7117937
• LogD (pH = 7.4): 3.8962379
• Log P: 3.9841404
• Molar Refractivity: 109.569 cm^3
• Polarizability: 42.26141 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: 4
• H Donor: 0
• Log P: 4.41
• LOG S: -3.73
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6