N3-{2-[(2-chlorophenyl)formamido]ethyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 748193
• Molecular Formular: C16H21ClN4O3
• Molecular Mass: 352.81594
• Monoisotopic Mass: 352.13021823
• SMILES: N1(C(=O)N)CC(C(=O)NCCNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C16H21ClN4O3/c17-13-6-2-1-5-12(13)15(23)20-8-7-19-14(22)11-4-3-9-21(10-11)16(18)24/h1-2,5-6,11H,3-4,7-10H2,(H2,18,24)(H,19,22)(H,20,23)
• InChIKey: HYFMMDGSSWDIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{2-[(2-chlorophenyl)formamido]ethyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{2-[(2-chlorophenyl)formamido]ethyl}piperidine-1,3-dicarboxamide
• Synonyms: N~3~-{2-[(2-chlorobenzoyl)amino]ethyl}-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560463
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.20935155
• LogD (pH = 7.4): 0.20935147
• Log P: 0.20935173
• Molar Refractivity: 90.7517 cm^3
• Polarizability: 34.541485 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -1.12
• LOG S: -2.13
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5