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

• ChemBase ID: 643533
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(NCC1CN(Cc2nocc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C17H23N3O3S/c21-24(22,14-15-5-2-1-3-6-15)18-11-16-7-4-9-20(12-16)13-17-8-10-23-19-17/h1-3,5-6,8,10,16,18H,4,7,9,11-14H2
• InChIKey: BIYKCCNVBVWPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• Synonyms: N-{[1-(3-isoxazolylmethyl)-3-piperidinyl]methyl}-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.61373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20366278
• LogD (pH = 7.4): 1.2101512
• Log P: 1.2645429
• Molar Refractivity: 93.4027 cm^3
• Polarizability: 36.755405 Å^3
• Polar Surface Area: 75.44 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: 1.22
• LOG S: -2.5
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6