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

• ChemBase ID: 698759
• Molecular Formular: C23H27NO5S
• Molecular Mass: 429.52918
• Monoisotopic Mass: 429.16099397
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C23H27NO5S/c1-16(2)29-21-8-4-6-19(14-21)23(26)20-7-5-13-24(15-20)30(27,28)22-11-9-18(10-12-22)17(3)25/h4,6,8-12,14,16,20H,5,7,13,15H2,1-3H3
• InChIKey: KDHAHEPEUAVDOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.53481
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1832452
• LogD (pH = 7.4): 3.1832452
• Log P: 3.1832452
• Molar Refractivity: 116.0877 cm^3
• Polarizability: 45.51337 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.15
• LOG S: -4.22
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 5