N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 365804
• Molecular Formular: C16H30N4O
• Molecular Mass: 294.4356
• Monoisotopic Mass: 294.2419616
• SMILES: c1(oc(nn1)CCC)N(CC1CCN(CC(C)C)CC1)C
• Canonical SMILES: CCCc1nnc(o1)N(CC1CCN(CC1)CC(C)C)C
• InChI: InChI=1S/C16H30N4O/c1-5-6-15-17-18-16(21-15)19(4)12-14-7-9-20(10-8-14)11-13(2)3/h13-14H,5-12H2,1-4H3
• InChIKey: RFGYJUFQKOBYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-5-propyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[(1-isobutylpiperidin-4-yl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -2.82
• Polar Surface Area: 45.4 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.70113766
• LogD (pH = 7.4): 0.3007935
• Log P: 2.7468586
• Molar Refractivity: 88.5674 cm^3
• Polarizability: 33.074223 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 7