4-(3-propoxypiperidine-1-carbonyl)pyridazine

• ChemBase ID: 673040
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: N1(C(=O)c2cnncc2)CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1ccnnc1
• InChI: InChI=1S/C13H19N3O2/c1-2-8-18-12-4-3-7-16(10-12)13(17)11-5-6-14-15-9-11/h5-6,9,12H,2-4,7-8,10H2,1H3
• InChIKey: QQSXFSHAIFMPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-propoxypiperidine-1-carbonyl)pyridazine
• IUPAC Traditional name: 4-(3-propoxypiperidine-1-carbonyl)pyridazine
• Synonyms: 4-[(3-propoxy-1-piperidinyl)carbonyl]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3717087
• LogD (pH = 7.4): 0.37171516
• Log P: 0.37171525
• Molar Refractivity: 70.1635 cm^3
• Polarizability: 26.096226 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.17
• LOG S: -1.27
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2