N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase ID: 523013
• Molecular Formular: C20H27N3O4S
• Molecular Mass: 405.51108
• Monoisotopic Mass: 405.17222736
• SMILES: S(=O)(=O)(NCC1CN(C(=O)Cc2c(onc2C)C)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C20H27N3O4S/c1-15-19(16(2)27-22-15)11-20(24)23-10-6-9-18(13-23)12-21-28(25,26)14-17-7-4-3-5-8-17/h3-5,7-8,18,21H,6,9-14H2,1-2H3
• InChIKey: KKIBJEVSQRSFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• Synonyms: N-({1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.609883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8507129
• LogD (pH = 7.4): 0.85052574
• Log P: 0.85076356
• Molar Refractivity: 108.0466 cm^3
• Polarizability: 41.831608 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.21
• LOG S: -4.23
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6