4-{4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]piperidine-1-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 817898
• Molecular Formular: C29H31N5O5S
• Molecular Mass: 561.65194
• Monoisotopic Mass: 561.20459012
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC(Oc3cc(CN(Cc4oc(nn4)c4ccccc4)C)ccc3)CC2)cc1)N
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C29H31N5O5S/c1-33(20-27-31-32-28(39-27)22-7-3-2-4-8-22)19-21-6-5-9-25(18-21)38-24-14-16-34(17-15-24)29(35)23-10-12-26(13-11-23)40(30,36)37/h2-13,18,24H,14-17,19-20H2,1H3,(H2,30,36,37)
• InChIKey: ZLWQIFQBAXPNMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]piperidine-1-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]piperidine-1-carbonyl}benzenesulfonamide
• Synonyms: 4-({4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-1-piperidinyl}carbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.944375
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.85553956
• LogD (pH = 7.4): 2.1529264
• Log P: 2.2747266
• Molar Refractivity: 163.5814 cm^3
• Polarizability: 59.22428 Å^3
• Polar Surface Area: 131.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.85
• LOG S: -5.21
• Polar Surface Area: 131.86 Å^2
• Rotatable Bonds: 9