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

• ChemBase ID: 827223
• Molecular Formular: C25H33N3O
• Molecular Mass: 391.54902
• Monoisotopic Mass: 391.26236269
• SMILES: N(C(=O)C1CCC1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCC1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H33N3O/c1-20-6-2-3-8-24(20)19-27-14-11-21(12-15-27)17-28(25(29)23-9-4-10-23)18-22-7-5-13-26-16-22/h2-3,5-8,13,16,21,23H,4,9-12,14-15,17-19H2,1H3
• InChIKey: RJNURUMXQGRADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5088019
• LogD (pH = 7.4): 2.0643206
• Log P: 3.8735309
• Molar Refractivity: 118.6381 cm^3
• Polarizability: 46.026737 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -2.93
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7