N-benzyl-4-(2-{[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide

• ChemBase ID: 734434
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)NCc1ccccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H36N4O2/c1-2-26-14-6-9-21(26)18-24-22(28)11-10-19-12-15-27(16-13-19)23(29)25-17-20-7-4-3-5-8-20/h3-5,7-8,19,21H,2,6,9-18H2,1H3,(H,24,28)(H,25,29)
• InChIKey: HWMBCWHHUXCALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-(2-{[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-4-(2-{[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• Synonyms: N-benzyl-4-(3-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-3-oxopropyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1179256
• LogD (pH = 7.4): 0.5419995
• Log P: 1.9956987
• Molar Refractivity: 116.7011 cm^3
• Polarizability: 45.253963 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.91
• LOG S: -3.75
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8