3-(cyclopropylmethyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid

• ChemBase ID: 631545
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: C1(C(=O)O)(CN(c2nnc(cc2)C)CCC1)CC1CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C15H21N3O2/c1-11-3-6-13(17-16-11)18-8-2-7-15(10-18,14(19)20)9-12-4-5-12/h3,6,12H,2,4-5,7-10H2,1H3,(H,19,20)
• InChIKey: JWTDXPLADNULDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-(6-methyl-3-pyridazinyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5924625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69541067
• LogD (pH = 7.4): -0.96844107
• Log P: 1.3251554
• Molar Refractivity: 77.7753 cm^3
• Polarizability: 28.93692 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -2.21
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4