N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide

• ChemBase ID: 422719
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: N(C(=O)C1CCCCC1)(Cc1cnccc1)Cc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1)C1CCCCC1
• InChI: InChI=1S/C25H32N2O3/c28-25(22-7-2-1-3-8-22)27(18-21-6-4-14-26-16-21)17-20-10-12-23(13-11-20)30-19-24-9-5-15-29-24/h4,6,10-14,16,22,24H,1-3,5,7-9,15,17-19H2
• InChIKey: CZMIGEXACHJAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
• Synonyms: N-(3-pyridinylmethyl)-N-[4-(tetrahydro-2-furanylmethoxy)benzyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.950495
• LogD (pH = 7.4): 4.021748
• Log P: 4.0227575
• Molar Refractivity: 117.2477 cm^3
• Polarizability: 45.91813 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.35
• LOG S: -4.06
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8