N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)cyclobutanecarboxamide

• ChemBase ID: 719494
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C2CCC2)cccn1
• Canonical SMILES: O=C(C1CCC1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H23N3O/c1-22(14-15-7-3-2-4-8-15)18-17(11-6-12-20-18)13-21-19(23)16-9-5-10-16/h2-4,6-8,11-12,16H,5,9-10,13-14H2,1H3,(H,21,23)
• InChIKey: UBVBRTBHCJQDPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.530698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6629415
• LogD (pH = 7.4): 3.327845
• Log P: 3.351528
• Molar Refractivity: 93.1732 cm^3
• Polarizability: 35.375713 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -3.9
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6