3-acetamido-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 629719
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: N(C(=O)CCNC(=O)C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC(=O)NCCC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H34N4O2/c1-20-6-3-4-8-24(20)19-28-14-10-22(11-15-28)17-29(18-23-7-5-12-26-16-23)25(31)9-13-27-21(2)30/h3-8,12,16,22H,9-11,13-15,17-19H2,1-2H3,(H,27,30)
• InChIKey: GMJJYUGFMVDRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-acetamido-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: N~3~-acetyl-N~1~-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N~1~-(3-pyridinylmethyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.63216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5838332
• LogD (pH = 7.4): -0.028314874
• Log P: 1.7808954
• Molar Refractivity: 124.1408 cm^3
• Polarizability: 47.94068 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -2.41
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 9