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

• ChemBase ID: 324202
• Molecular Formular: C28H33N3O
• Molecular Mass: 427.58112
• Monoisotopic Mass: 427.26236269
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C28H33N3O/c1-23-8-5-6-12-27(23)22-30-16-13-25(14-17-30)20-31(21-26-11-7-15-29-19-26)28(32)18-24-9-3-2-4-10-24/h2-12,15,19,25H,13-14,16-18,20-22H2,1H3
• InChIKey: PINLIRFVQAUOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1187774
• LogD (pH = 7.4): 2.6742954
• Log P: 4.4835057
• Molar Refractivity: 131.3598 cm^3
• Polarizability: 50.85259 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.07
• LOG S: -4.29
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8