2-(aminomethyl)-N-(2-chloro-5-methylphenyl)piperidine-1-carboxamide

• ChemBase ID: 412745
• Molecular Formular: C14H20ClN3O
• Molecular Mass: 281.7811
• Monoisotopic Mass: 281.12948996
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1c(ccc(c1)C)Cl
• Canonical SMILES: NCC1CCCCN1C(=O)Nc1cc(C)ccc1Cl
• InChI: InChI=1S/C14H20ClN3O/c1-10-5-6-12(15)13(8-10)17-14(19)18-7-3-2-4-11(18)9-16/h5-6,8,11H,2-4,7,9,16H2,1H3,(H,17,19)
• InChIKey: KQIHAIPSKCMUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-N-(2-chloro-5-methylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 2-(aminomethyl)-N-(2-chloro-5-methylphenyl)piperidine-1-carboxamide
• Synonyms: 2-(aminomethyl)-N-(2-chloro-5-methylphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.049047
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.38861194
• LogD (pH = 7.4): 0.79640347
• Log P: 2.5553782
• Molar Refractivity: 78.9991 cm^3
• Polarizability: 29.992538 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.89
• LOG S: -2.87
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2