3-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridazine

• ChemBase ID: 702077
• Molecular Formular: C17H19N3OS
• Molecular Mass: 313.41726
• Monoisotopic Mass: 313.12488324
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1nnccc1
• Canonical SMILES: O=C(c1cccnn1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H19N3OS/c1-13-5-2-3-7-16(13)22-14-8-11-20(12-9-14)17(21)15-6-4-10-18-19-15/h2-7,10,14H,8-9,11-12H2,1H3
• InChIKey: KABUTCQSQSREBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridazine
• IUPAC Traditional name: 3-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridazine
• Synonyms: 3-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2036097
• LogD (pH = 7.4): 2.2036111
• Log P: 2.2036114
• Molar Refractivity: 91.6837 cm^3
• Polarizability: 34.26529 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.61
• LOG S: -2.86
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3