N-methyl-3-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 541819
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(nc(no1)CN1CC(N(CCc2ccccc2)C)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C19H27N5O2/c1-20-18(25)19-21-17(22-26-19)14-24-11-6-9-16(13-24)23(2)12-10-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H,20,25)
• InChIKey: PRLPYTKGVSABHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: N-methyl-3-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• Synonyms: N-methyl-3-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}methyl)-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6159315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4797475
• LogD (pH = 7.4): -0.1772753
• Log P: 1.9363366
• Molar Refractivity: 102.7777 cm^3
• Polarizability: 38.546364 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -3.44
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 7