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

• ChemBase ID: 621926
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C2N(C)CCCCC2)cccn1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-25-15-8-4-7-13-20(25)22(27)24-16-19-12-9-14-23-21(19)26(2)17-18-10-5-3-6-11-18/h3,5-6,9-12,14,20H,4,7-8,13,15-17H2,1-2H3,(H,24,27)
• InChIKey: HOGLWIUULTYWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47630793
• LogD (pH = 7.4): 2.7301648
• Log P: 3.5255525
• Molar Refractivity: 111.0903 cm^3
• Polarizability: 42.433376 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: 3.98
• LOG S: -2.97
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6