N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-methylpyridazin-3-amine

• ChemBase ID: 499198
• Molecular Formular: C17H21ClN4
• Molecular Mass: 316.82844
• Monoisotopic Mass: 316.14547437
• SMILES: N1(CC(Nc2nnc(cc2)C)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)Nc1ccc(nn1)C
• InChI: InChI=1S/C17H21ClN4/c1-13-4-9-17(21-20-13)19-16-3-2-10-22(12-16)11-14-5-7-15(18)8-6-14/h4-9,16H,2-3,10-12H2,1H3,(H,19,21)
• InChIKey: ZAVABWAERLXVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-methylpyridazin-3-amine
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-methylpyridazin-3-amine
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-6-methyl-3-pyridazinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.222681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6079067
• LogD (pH = 7.4): 2.3162453
• Log P: 2.787136
• Molar Refractivity: 93.5109 cm^3
• Polarizability: 34.745876 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -2.75
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4