N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 336915
• Molecular Formular: C19H22N6O2S
• Molecular Mass: 398.48198
• Monoisotopic Mass: 398.15249497
• SMILES: c1(nnc(o1)CCC(=O)NCC1CN(c2ncccn2)CCC1)c1cscc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1cscc1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H22N6O2S/c26-16(4-5-17-23-24-18(27-17)15-6-10-28-13-15)22-11-14-3-1-9-25(12-14)19-20-7-2-8-21-19/h2,6-8,10,13-14H,1,3-5,9,11-12H2,(H,22,26)
• InChIKey: FJRQIKYSFZCKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.968564
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.297682
• LogD (pH = 7.4): 1.2998899
• Log P: 1.2999182
• Molar Refractivity: 118.523 cm^3
• Polarizability: 40.436985 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.21
• LOG S: -5.5
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 7