N-cyclohexyl-4-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]piperidine-1-carboxamide

• ChemBase ID: 498003
• Molecular Formular: C21H31FN4O2
• Molecular Mass: 390.4948432
• Monoisotopic Mass: 390.24310447
• SMILES: C(=O)(N1CCC(NCC(=O)NCc2c(F)cccc2)CC1)NC1CCCCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CNC1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C21H31FN4O2/c22-19-9-5-4-6-16(19)14-24-20(27)15-23-17-10-12-26(13-11-17)21(28)25-18-7-2-1-3-8-18/h4-6,9,17-18,23H,1-3,7-8,10-15H2,(H,24,27)(H,25,28)
• InChIKey: OLOGEJOHKZNHJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]piperidine-1-carboxamide
• IUPAC Traditional name: N-cyclohexyl-4-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]piperidine-1-carboxamide
• Synonyms: N-cyclohexyl-4-({2-[(2-fluorobenzyl)amino]-2-oxoethyl}amino)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496706
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5109802
• LogD (pH = 7.4): -0.017453732
• Log P: 1.5121149
• Molar Refractivity: 106.6358 cm^3
• Polarizability: 41.246628 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.25
• LOG S: -3.97
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6