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

• ChemBase ID: 701931
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(Cc1nocc1)C
• Canonical SMILES: O=C(N(Cc1nocc1)C)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H31N5O2/c1-25(17-20-8-14-29-24-20)22(28)19-3-2-11-27(16-19)21-6-12-26(13-7-21)15-18-4-9-23-10-5-18/h4-5,8-10,14,19,21H,2-3,6-7,11-13,15-17H2,1H3
• InChIKey: JPKODCTYIDSLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 0.07
• LOG S: -2.17

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.916568
• LogD (pH = 7.4): -1.9131008
• Log P: 0.7636943
• Molar Refractivity: 113.2708 cm^3
• Polarizability: 43.587578 Å^3
• Polar Surface Area: 65.71 Å^2