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

• ChemBase ID: 663634
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(Cc1nocc1)C
• Canonical SMILES: O=C(N(Cc1nocc1)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H31N5O2/c1-25(17-20-8-13-29-24-20)22(28)19-5-3-10-27(16-19)21-6-11-26(12-7-21)15-18-4-2-9-23-14-18/h2,4,8-9,13-14,19,21H,3,5-7,10-12,15-17H2,1H3
• InChIKey: IKKSOSVSTSVMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.8271039
• LogD (pH = 7.4): -1.8843888
• Log P: 0.7636943
• Molar Refractivity: 113.2708 cm^3
• Polarizability: 43.58783 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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