3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridazine

• ChemBase ID: 823057
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: N1(C(=O)c2nnccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnn1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C16H18N4O2/c21-16(15-6-2-8-18-19-15)20-9-3-5-14(11-20)22-12-13-4-1-7-17-10-13/h1-2,4,6-8,10,14H,3,5,9,11-12H2
• InChIKey: QEUSONDGUFDYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridazine
• IUPAC Traditional name: 3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridazine
• Synonyms: 3-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.32488602
• LogD (pH = 7.4): 0.38421053
• Log P: 0.3850359
• Molar Refractivity: 82.9746 cm^3
• Polarizability: 31.10492 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.94
• LOG S: -0.58
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4