4-[(4-chlorophenyl)methyl]-1-[6-(propan-2-yl)pyridazin-3-yl]piperidine-4-carboxylic acid

• ChemBase ID: 721057
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: C1(C(=O)O)(Cc2ccc(Cl)cc2)CCN(c2nnc(cc2)C(C)C)CC1
• Canonical SMILES: Clc1ccc(cc1)CC1(CCN(CC1)c1ccc(nn1)C(C)C)C(=O)O
• InChI: InChI=1S/C20H24ClN3O2/c1-14(2)17-7-8-18(23-22-17)24-11-9-20(10-12-24,19(25)26)13-15-3-5-16(21)6-4-15/h3-8,14H,9-13H2,1-2H3,(H,25,26)
• InChIKey: APHNQVPCAVRDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)methyl]-1-[6-(propan-2-yl)pyridazin-3-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(4-chlorophenyl)methyl]-1-(6-isopropylpyridazin-3-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(4-chlorobenzyl)-1-(6-isopropylpyridazin-3-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3549366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0780044
• LogD (pH = 7.4): 1.4715616
• Log P: 3.9540536
• Molar Refractivity: 104.6831 cm^3
• Polarizability: 39.271946 Å^3
• Polar Surface Area: 66.32 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: 3.8
• LOG S: -4.78
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5