N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide

• ChemBase ID: 321940
• Molecular Formular: C27H34N2O2
• Molecular Mass: 418.57106
• Monoisotopic Mass: 418.26202834
• SMILES: N(C(=O)C1CCCCC1)(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCCC1)N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C27H34N2O2/c30-27(25-9-5-2-6-10-25)29(20-23-15-17-28-18-16-23)19-22-11-13-26(14-12-22)31-21-24-7-3-1-4-8-24/h1,3,11-18,24-25H,2,4-10,19-21H2
• InChIKey: IHOICJHWFSCSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide
• Synonyms: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(4-pyridinylmethyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2469296
• LogD (pH = 7.4): 5.354911
• Log P: 5.35653
• Molar Refractivity: 125.8546 cm^3
• Polarizability: 48.687046 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.15
• LOG S: -5.72
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8