N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)quinoline-2-carboxamide

• ChemBase ID: 841654
• Molecular Formular: C28H35N3O2
• Molecular Mass: 445.5964
• Monoisotopic Mass: 445.27292738
• SMILES: N(C(=O)c1nc2c(cc1)cccc2)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccc2c(n1)cccc2)CC(C)C
• InChI: InChI=1S/C28H35N3O2/c1-21(2)18-31(28(32)26-13-12-23-8-4-6-10-25(23)29-26)19-22-14-16-30(17-15-22)20-24-9-5-7-11-27(24)33-3/h4-13,21-22H,14-20H2,1-3H3
• InChIKey: AJDQDOVLQNRDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)quinoline-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)quinoline-2-carboxamide
• Synonyms: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3195467
• LogD (pH = 7.4): 4.084302
• Log P: 5.113255
• Molar Refractivity: 133.5682 cm^3
• Polarizability: 53.000397 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.73
• LOG S: -4.01
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6