1-(1-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperidin-3-yl)propan-1-one

• ChemBase ID: 742364
• Molecular Formular: C21H30N2O5S
• Molecular Mass: 422.5383
• Monoisotopic Mass: 422.18754307
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3CC(C(=O)CC)CCC3)ccc2)CC1)C
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C21H30N2O5S/c1-3-20(24)17-7-5-11-22(15-17)21(25)16-6-4-8-19(14-16)28-18-9-12-23(13-10-18)29(2,26)27/h4,6,8,14,17-18H,3,5,7,9-13,15H2,1-2H3
• InChIKey: SCLUVUFFCJPYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperidin-3-yl)propan-1-one
• IUPAC Traditional name: 1-(1-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperidin-3-yl)propan-1-one
• Synonyms: 1-[1-(3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinyl]-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.630919
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1214856
• LogD (pH = 7.4): 1.1214857
• Log P: 1.1214857
• Molar Refractivity: 111.1222 cm^3
• Polarizability: 43.594097 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.35
• LOG S: -3.21
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4