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

• ChemBase ID: 820395
• Molecular Formular: C27H36N2O3
• Molecular Mass: 436.58634
• Monoisotopic Mass: 436.27259302
• SMILES: N(C(=O)c1cc(OC)ccc1)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H36N2O3/c1-21-7-3-4-8-24(21)19-28-14-12-22(13-15-28)18-29(20-26-11-6-16-32-26)27(30)23-9-5-10-25(17-23)31-2/h3-5,7-10,17,22,26H,6,11-16,18-20H2,1-2H3
• InChIKey: UWMSOQXLAYIMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 3-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): 0.96500325
• LogD (pH = 7.4): 2.4492567
• Log P: 4.2574573
• Molar Refractivity: 129.5706 cm^3
• Polarizability: 49.899563 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: -3.88
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7