1-methyl-4-(1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)piperazine

• ChemBase ID: 644373
• Molecular Formular: C16H29N5O
• Molecular Mass: 307.43436
• Monoisotopic Mass: 307.23721057
• SMILES: c1(nc(no1)CC1CCN(CC1)C)C(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C16H29N5O/c1-13(21-10-8-20(3)9-11-21)16-17-15(18-22-16)12-14-4-6-19(2)7-5-14/h13-14H,4-12H2,1-3H3
• InChIKey: MZAILBPPECWGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)piperazine
• IUPAC Traditional name: 1-methyl-4-(1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)piperazine
• Synonyms: 1-methyl-4-(1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.8201714
• LogD (pH = 7.4): -0.4573195
• Log P: 1.3715346
• Molar Refractivity: 90.0136 cm^3
• Polarizability: 34.259205 Å^3
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.64
• LOG S: -0.98
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 4