N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-methylpiperidine-2-carboxamide

• ChemBase ID: 319036
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C2N(C)CCCC2)cccn1
• Canonical SMILES: CN1CCCCC1C(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-24-14-7-6-12-19(24)21(26)23-15-18-11-8-13-22-20(18)25(2)16-17-9-4-3-5-10-17/h3-5,8-11,13,19H,6-7,12,14-16H2,1-2H3,(H,23,26)
• InChIKey: RTGCUCNWPSJHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-methylpiperidine-2-carboxamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-methylpiperidine-2-carboxamide
• Synonyms: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-1-methyl-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.363173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4653192
• LogD (pH = 7.4): 2.6296241
• Log P: 3.0809839
• Molar Refractivity: 106.4893 cm^3
• Polarizability: 40.588905 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -2.8
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6