2-(aminomethyl)-N-(3-carbamoyl-2-methylphenyl)piperidine-1-carboxamide

• ChemBase ID: 390793
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1c(c(C(=O)N)ccc1)C
• Canonical SMILES: NCC1CCCCN1C(=O)Nc1cccc(c1C)C(=O)N
• InChI: InChI=1S/C15H22N4O2/c1-10-12(14(17)20)6-4-7-13(10)18-15(21)19-8-3-2-5-11(19)9-16/h4,6-7,11H,2-3,5,8-9,16H2,1H3,(H2,17,20)(H,18,21)
• InChIKey: UVOKWIPPWDCXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-N-(3-carbamoyl-2-methylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 2-(aminomethyl)-N-(3-carbamoyl-2-methylphenyl)piperidine-1-carboxamide
• Synonyms: N-[3-(aminocarbonyl)-2-methylphenyl]-2-(aminomethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.230261
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1420224
• LogD (pH = 7.4): -0.9570197
• Log P: 0.8019739
• Molar Refractivity: 83.2727 cm^3
• Polarizability: 30.956734 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.26
• LOG S: -2.85
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 3