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

• ChemBase ID: 655617
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: N(C(=O)CC=C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: C=CCC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H31N3O/c1-3-7-24(28)27(18-22-9-6-13-25-16-22)17-21-11-14-26(15-12-21)19-23-10-5-4-8-20(23)2/h3-6,8-10,13,16,21H,1,7,11-12,14-15,17-19H2,2H3
• InChIKey: PAUWALRYUJWWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.12555398
• LogD (pH = 7.4): 1.6810721
• Log P: 3.4902823
• Molar Refractivity: 115.9099 cm^3
• Polarizability: 44.68175 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -3.03
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8