1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 553495
• Molecular Formular: C21H33N5O3
• Molecular Mass: 403.51842
• Monoisotopic Mass: 403.25833994
• SMILES: n1c(onc1CNC(=O)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C21H33N5O3/c1-14(2)20-23-18(24-29-20)12-22-19(27)16-4-3-9-26(13-16)17-7-10-25(11-8-17)21(28)15-5-6-15/h14-17H,3-13H2,1-2H3,(H,22,27)
• InChIKey: HYARZGWTNUTCQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1'-(cyclopropylcarbonyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.893422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.141125
• LogD (pH = 7.4): -0.66816735
• Log P: 1.2996868
• Molar Refractivity: 110.4379 cm^3
• Polarizability: 42.150032 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.53
• LOG S: -2.59
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 6