1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase ID: 322134
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: n1c(noc1CCC(=O)N1CC(N(CCCN(C)C)C)CCC1)c1ccccc1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)CCc1onc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C22H33N5O2/c1-25(2)14-8-15-26(3)19-11-7-16-27(17-19)21(28)13-12-20-23-22(24-29-20)18-9-5-4-6-10-18/h4-6,9-10,19H,7-8,11-17H2,1-3H3
• InChIKey: ABSZHPWOLIPJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• Synonyms: N,N,N'-trimethyl-N'-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3-piperidinyl}-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.1391108
• LogD (pH = 7.4): -0.41439894
• Log P: 2.3420508
• Molar Refractivity: 127.1496 cm^3
• Polarizability: 45.02882 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.17
• LOG S: -1.27
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 8