{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[(1-methanesulfonylpiperidin-3-yl)methyl]amine

• ChemBase ID: 333680
• Molecular Formular: C16H25N5O3S
• Molecular Mass: 367.4664
• Monoisotopic Mass: 367.16781069
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: Cn1c(C)ccc1c1nnc(o1)CNCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H25N5O3S/c1-12-6-7-14(20(12)2)16-19-18-15(24-16)10-17-9-13-5-4-8-21(11-13)25(3,22)23/h6-7,13,17H,4-5,8-11H2,1-3H3
• InChIKey: HMFDOBOHOHHWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[(1-methanesulfonylpiperidin-3-yl)methyl]amine
• IUPAC Traditional name: {[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[(1-methanesulfonylpiperidin-3-yl)methyl]amine
• Synonyms: 1-[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.90823
• LogD (pH = 7.4): -1.2118652
• Log P: -0.71500957
• Molar Refractivity: 107.3854 cm^3
• Polarizability: 37.829082 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.35
• LOG S: -1.89
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5