3-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 618473
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(nnc(o1)CC)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C21H30N4O3/c1-4-20-23-24-21(28-20)14-25-11-5-6-16(13-25)7-10-19(26)22-18-9-8-17(27-3)12-15(18)2/h8-9,12,16H,4-7,10-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: HMRZCBATRFFVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.774151
• LogD (pH = 7.4): 2.1950154
• Log P: 2.3671358
• Molar Refractivity: 111.1836 cm^3
• Polarizability: 41.495533 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.01
• LOG S: -4.59
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 8