4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}pyridazine

• ChemBase ID: 394728
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: C(=O)(N1CCC(C2CN(CC(C)(C)C)CC2)CC1)c1cnncc1
• Canonical SMILES: O=C(c1ccnnc1)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C19H30N4O/c1-19(2,3)14-22-9-5-17(13-22)15-6-10-23(11-7-15)18(24)16-4-8-20-21-12-16/h4,8,12,15,17H,5-7,9-11,13-14H2,1-3H3
• InChIKey: DENXZOFHSKTBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}pyridazine
• IUPAC Traditional name: 4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}pyridazine
• Synonyms: 4-({4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinyl}carbonyl)pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.049562
• LogD (pH = 7.4): -1.5973071
• Log P: 1.4415617
• Molar Refractivity: 98.4656 cm^3
• Polarizability: 37.22862 Å^3
• Polar Surface Area: 49.33 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: 1.44
• LOG S: -2.15
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4