N-(2-chloro-4,6-dimethylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide

• ChemBase ID: 430779
• Molecular Formular: C20H31ClN4O
• Molecular Mass: 378.93934
• Monoisotopic Mass: 378.21863931
• SMILES: C(=O)(Nc1c(cc(cc1C)C)Cl)N1CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)C(=O)Nc1c(C)cc(cc1Cl)C
• InChI: InChI=1S/C20H31ClN4O/c1-15-11-16(2)19(18(21)12-15)22-20(26)25-6-4-5-17(14-25)13-24-9-7-23(3)8-10-24/h11-12,17H,4-10,13-14H2,1-3H3,(H,22,26)
• InChIKey: PWYXAEYQDXJRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4,6-dimethylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-4,6-dimethylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide
• Synonyms: N-(2-chloro-4,6-dimethylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.375441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30883616
• LogD (pH = 7.4): 2.0171776
• Log P: 3.3317335
• Molar Refractivity: 110.4987 cm^3
• Polarizability: 41.76009 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.87
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 3