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

• ChemBase ID: 854995
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N(C(=O)c1cnncc1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccnnc1)CC(C)C
• InChI: InChI=1S/C23H32N4O2/c1-18(2)15-27(23(28)20-8-11-24-25-14-20)16-19-9-12-26(13-10-19)17-21-6-4-5-7-22(21)29-3/h4-8,11,14,18-19H,9-10,12-13,15-17H2,1-3H3
• InChIKey: VNBOSWRPKFKMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4214031
• LogD (pH = 7.4): 1.3433545
• Log P: 2.3723078
• Molar Refractivity: 117.7253 cm^3
• Polarizability: 44.542694 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.58
• LOG S: -3.44
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8