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

• ChemBase ID: 571411
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N(C(=O)C(O)C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC(C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)O
• InChI: InChI=1S/C23H31N3O2/c1-18-6-3-4-8-22(18)17-25-12-9-20(10-13-25)15-26(23(28)19(2)27)16-21-7-5-11-24-14-21/h3-8,11,14,19-20,27H,9-10,12-13,15-17H2,1-2H3
• InChIKey: FOQLUORRXVTJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 2-hydroxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 2-hydroxy-N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(pyridin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.473557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9640449
• LogD (pH = 7.4): 0.5914716
• Log P: 2.400682
• Molar Refractivity: 112.834 cm^3
• Polarizability: 43.671436 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -2.38
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7