N-(5-carbamoyl-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 632944
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: C(=O)(N1C(CCN2CCN(CC2)C)CCCC1)Nc1cc(C(=O)N)ccc1C
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1C(=O)Nc1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C21H33N5O2/c1-16-6-7-17(20(22)27)15-19(16)23-21(28)26-9-4-3-5-18(26)8-10-25-13-11-24(2)12-14-25/h6-7,15,18H,3-5,8-14H2,1-2H3,(H2,22,27)(H,23,28)
• InChIKey: DFHKRGPAVMEWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-carbamoyl-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-carbamoyl-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-[5-(aminocarbonyl)-2-methylphenyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.188575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3900484
• LogD (pH = 7.4): 0.3539458
• Log P: 1.5246814
• Molar Refractivity: 114.2575 cm^3
• Polarizability: 42.79343 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -2.6
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5