N-cyclopentyl-N'-{[4-(3-fluorophenyl)oxan-4-yl]methyl}butanediamide

• ChemBase ID: 405069
• Molecular Formular: C21H29FN2O3
• Molecular Mass: 376.4649632
• Monoisotopic Mass: 376.21622102
• SMILES: C1(c2cc(F)ccc2)(CNC(=O)CCC(=O)NC2CCCC2)CCOCC1
• Canonical SMILES: O=C(NCC1(CCOCC1)c1cccc(c1)F)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C21H29FN2O3/c22-17-5-3-4-16(14-17)21(10-12-27-13-11-21)15-23-19(25)8-9-20(26)24-18-6-1-2-7-18/h3-5,14,18H,1-2,6-13,15H2,(H,23,25)(H,24,26)
• InChIKey: QVLNESHEYKVSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-{[4-(3-fluorophenyl)oxan-4-yl]methyl}butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-{[4-(3-fluorophenyl)oxan-4-yl]methyl}succinamide
• Synonyms: N-cyclopentyl-N'-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.926856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8659793
• LogD (pH = 7.4): 1.8659794
• Log P: 1.8659794
• Molar Refractivity: 101.391 cm^3
• Polarizability: 39.286972 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -3.64
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7