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

• ChemBase ID: 754122
• Molecular Formular: C26H36N4O2
• Molecular Mass: 436.58964
• Monoisotopic Mass: 436.28382641
• SMILES: N(C(=O)CCN1OCCC1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCN1CCCO1
• InChI: InChI=1S/C26H36N4O2/c1-22-6-2-3-8-25(22)21-28-14-9-23(10-15-28)19-29(20-24-7-4-12-27-18-24)26(31)11-16-30-13-5-17-32-30/h2-4,6-8,12,18,23H,5,9-11,13-17,19-21H2,1H3
• InChIKey: DXLGQZRAZYVYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0857109
• LogD (pH = 7.4): 0.46996465
• Log P: 2.279177
• Molar Refractivity: 128.6149 cm^3
• Polarizability: 50.069164 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.14
• LOG S: -1.12
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9