N-butyl-N-[(4-fluorophenyl)methyl]-4-methoxycyclohexane-1-carboxamide

• ChemBase ID: 619987
• Molecular Formular: C19H28FNO2
• Molecular Mass: 321.4295232
• Monoisotopic Mass: 321.21040736
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CCCC)C1CCC(CC1)OC
• Canonical SMILES: CCCCN(C(=O)C1CCC(CC1)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H28FNO2/c1-3-4-13-21(14-15-5-9-17(20)10-6-15)19(22)16-7-11-18(23-2)12-8-16/h5-6,9-10,16,18H,3-4,7-8,11-14H2,1-2H3
• InChIKey: IUNWACOKGSJJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(4-fluorophenyl)methyl]-4-methoxycyclohexane-1-carboxamide
• IUPAC Traditional name: N-butyl-N-[(4-fluorophenyl)methyl]-4-methoxycyclohexane-1-carboxamide
• Synonyms: N-butyl-N-(4-fluorobenzyl)-4-methoxycyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9780471
• LogD (pH = 7.4): 3.978048
• Log P: 3.978048
• Molar Refractivity: 90.5848 cm^3
• Polarizability: 35.090134 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.22
• LOG S: -4.29
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7