N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 577703
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: n1c(noc1C)CNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1noc(n1)C
• InChI: InChI=1S/C21H30N6O2/c1-16-24-20(25-29-16)13-23-21(28)18-5-3-9-27(15-18)19-6-10-26(11-7-19)14-17-4-2-8-22-12-17/h2,4,8,12,18-19H,3,5-7,9-11,13-15H2,1H3,(H,23,28)
• InChIKey: ZTXHMZROAZYMFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911848
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.1166906
• LogD (pH = 7.4): -2.0135293
• Log P: 0.57785517
• Molar Refractivity: 112.0218 cm^3
• Polarizability: 42.647976 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.18
• LOG S: -1.96
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 6