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

• ChemBase ID: 606080
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1(Cc2cc(OC)ccc2)CC(Nc2nnc(cc2)C)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)Nc1ccc(nn1)C
• InChI: InChI=1S/C18H24N4O/c1-14-8-9-18(21-20-14)19-16-6-4-10-22(13-16)12-15-5-3-7-17(11-15)23-2/h3,5,7-9,11,16H,4,6,10,12-13H2,1-2H3,(H,19,21)
• InChIKey: ZEZXBFQQNOAGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.222681
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61694825
• LogD (pH = 7.4): 1.1622661
• Log P: 2.0254202
• Molar Refractivity: 95.1693 cm^3
• Polarizability: 35.40586 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -2.14
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5