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

• ChemBase ID: 425658
• Molecular Formular: C17H21F2N5O2
• Molecular Mass: 365.3777464
• Monoisotopic Mass: 365.16633138
• SMILES: c1(nc(no1)CN1CC(Nc2cc(c(cc2)F)F)CCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1onc(n1)CN1CCCC(C1)Nc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H21F2N5O2/c1-23(2)17(25)16-21-15(22-26-16)10-24-7-3-4-12(9-24)20-11-5-6-13(18)14(19)8-11/h5-6,8,12,20H,3-4,7,9-10H2,1-2H3
• InChIKey: BJEUQKVEOMXNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.05
• LOG S: -3.62
• Polar Surface Area: 74.5 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6502955
• LogD (pH = 7.4): 1.9156117
• Log P: 1.9203002
• Molar Refractivity: 95.0033 cm^3
• Polarizability: 34.057007 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5