3-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 607296
• Molecular Formular: C21H29N3O5S
• Molecular Mass: 435.53706
• Monoisotopic Mass: 435.18279204
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H29N3O5S/c1-15-21(16(2)29-23-15)30(26,27)24-11-5-7-17(14-24)9-10-20(25)22-13-18-6-4-8-19(12-18)28-3/h4,6,8,12,17H,5,7,9-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: MVZGFIWRLXHKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-{1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.538448
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4898732
• LogD (pH = 7.4): 1.4898754
• Log P: 1.4898754
• Molar Refractivity: 114.4682 cm^3
• Polarizability: 44.350975 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.02
• LOG S: -3.84
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6