3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 368505
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c(nccc1)N)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C22H30N4O2/c1-16-13-19(28-2)8-9-20(16)25-21(27)10-7-17-5-4-12-26(14-17)15-18-6-3-11-24-22(18)23/h3,6,8-9,11,13,17H,4-5,7,10,12,14-15H2,1-2H3,(H2,23,24)(H,25,27)
• InChIKey: NMAITBKYLCMRAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22633365
• LogD (pH = 7.4): 2.0340269
• Log P: 3.0367882
• Molar Refractivity: 114.7204 cm^3
• Polarizability: 43.01196 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -4.22
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7