N-(1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 670858
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: n1c(noc1CCC(=O)N1CCC(NS(=O)(=O)C)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H21N5O4S/c1-26(23,24)20-13-6-9-21(10-7-13)15(22)5-4-14-18-16(19-25-14)12-3-2-8-17-11-12/h2-3,8,11,13,20H,4-7,9-10H2,1H3
• InChIKey: AYAQOXMFBNORRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-(1-{3-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl}-4-piperidinyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.52429
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.667669
• LogD (pH = 7.4): -0.6619855
• Log P: -0.6618823
• Molar Refractivity: 105.3045 cm^3
• Polarizability: 37.287136 Å^3
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.35
• LOG S: -3.58
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 5