1-(6-methylpyridazin-3-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase ID: 639862
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(c2nnc(cc2)C)CCC(C(=O)O)(CC1)CCCc1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)(CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H25N3O2/c1-16-9-10-18(22-21-16)23-14-12-20(13-15-23,19(24)25)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10H,5,8,11-15H2,1H3,(H,24,25)
• InChIKey: LVRJGJWHCIKCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridazin-3-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-methylpyridazin-3-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• Synonyms: 1-(6-methylpyridazin-3-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6167674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.354319
• LogD (pH = 7.4): 0.67267007
• Log P: 2.9454477
• Molar Refractivity: 99.8789 cm^3
• Polarizability: 37.32069 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.22
• LOG S: -4.03
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6