4-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 519974
• Molecular Formular: C27H36N2O3
• Molecular Mass: 436.58634
• Monoisotopic Mass: 436.27259302
• SMILES: N(C(=O)c1ccc(cc1)OC)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H36N2O3/c1-21-6-3-4-7-24(21)19-28-15-13-22(14-16-28)18-29(20-26-8-5-17-32-26)27(30)23-9-11-25(31-2)12-10-23/h3-4,6-7,9-12,22,26H,5,8,13-20H2,1-2H3
• InChIKey: GUQSNGNSISJFJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 4-methoxy-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.96500313
• LogD (pH = 7.4): 2.4492567
• Log P: 4.2574573
• Molar Refractivity: 129.5706 cm^3
• Polarizability: 49.898937 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.61
• LOG S: -3.87
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7