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

• ChemBase ID: 474522
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: N(C(=O)c1ncccc1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccccn1)CC(C)C
• InChI: InChI=1S/C24H33N3O2/c1-19(2)16-27(24(28)22-9-6-7-13-25-22)17-20-11-14-26(15-12-20)18-21-8-4-5-10-23(21)29-3/h4-10,13,19-20H,11-12,14-18H2,1-3H3
• InChIKey: NOSBFSGCQILBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9442082
• LogD (pH = 7.4): 2.7089746
• Log P: 3.7379282
• Molar Refractivity: 117.49 cm^3
• Polarizability: 45.43952 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: 3.18
• LOG S: -4.8
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8