N-({1-[(2-cyanophenyl)methyl]piperidin-4-yl}methyl)pyridazine-3-carboxamide

• ChemBase ID: 351615
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: C(=O)(c1nnccc1)NCC1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)CNC(=O)c1cccnn1
• InChI: InChI=1S/C19H21N5O/c20-12-16-4-1-2-5-17(16)14-24-10-7-15(8-11-24)13-21-19(25)18-6-3-9-22-23-18/h1-6,9,15H,7-8,10-11,13-14H2,(H,21,25)
• InChIKey: UYEDFKBMBZTOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-cyanophenyl)methyl]piperidin-4-yl}methyl)pyridazine-3-carboxamide
• IUPAC Traditional name: N-({1-[(2-cyanophenyl)methyl]piperidin-4-yl}methyl)pyridazine-3-carboxamide
• Synonyms: N-{[1-(2-cyanobenzyl)piperidin-4-yl]methyl}pyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8468619
• LogD (pH = 7.4): 0.84911215
• Log P: 1.3039463
• Molar Refractivity: 97.9708 cm^3
• Polarizability: 36.494156 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -2.38
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5