1-(cyclohexylmethyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase ID: 583310
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCNc1c(cncc1)C)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCNc1ccncc1C
• InChI: InChI=1S/C21H32N4O2/c1-16-13-22-10-9-19(16)23-11-12-24-21(27)18-7-8-20(26)25(15-18)14-17-5-3-2-4-6-17/h9-10,13,17-18H,2-8,11-12,14-15H2,1H3,(H,22,23)(H,24,27)
• InChIKey: XJNZHKLVDNNIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.701751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58396864
• LogD (pH = 7.4): 0.6363465
• Log P: 1.5685521
• Molar Refractivity: 107.4725 cm^3
• Polarizability: 40.91697 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.48
• LOG S: -4.03
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7