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

• ChemBase ID: 864520
• Molecular Formular: C28H33N3O2
• Molecular Mass: 443.58052
• Monoisotopic Mass: 443.25727731
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H33N3O2/c1-22-8-3-4-10-25(22)21-30-16-13-23(14-17-30)19-31(20-24-9-7-15-29-18-24)28(32)26-11-5-6-12-27(26)33-2/h3-12,15,18,23H,13-14,16-17,19-21H2,1-2H3
• InChIKey: GXSZWUIPLUQSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9809515
• LogD (pH = 7.4): 2.536459
• Log P: 4.3456693
• Molar Refractivity: 133.7716 cm^3
• Polarizability: 51.27956 Å^3
• Polar Surface Area: 45.67 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: 4.43
• LOG S: -4.12
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7