N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 558466
• Molecular Formular: C14H23N3O3S2
• Molecular Mass: 345.48072
• Monoisotopic Mass: 345.11808361
• SMILES: S(=O)(=O)(N1CC(CNC(=O)CCc2c(ncs2)C)CCC1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H23N3O3S2/c1-11-13(21-10-16-11)5-6-14(18)15-8-12-4-3-7-17(9-12)22(2,19)20/h10,12H,3-9H2,1-2H3,(H,15,18)
• InChIKey: MTQRJKMWHJOKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.168047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35453802
• LogD (pH = 7.4): -0.35420886
• Log P: -0.35420465
• Molar Refractivity: 86.466 cm^3
• Polarizability: 34.164257 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -3.11
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5