3-(1-methylpiperidin-3-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one

• ChemBase ID: 827604
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CC(C1)c1cnccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H25N3O/c1-19-9-3-4-14(11-19)6-7-17(21)20-12-16(13-20)15-5-2-8-18-10-15/h2,5,8,10,14,16H,3-4,6-7,9,11-13H2,1H3
• InChIKey: JNOAGNNYTUTBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-3-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1-methylpiperidin-3-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• Synonyms: 3-{1-[3-(1-methyl-3-piperidinyl)propanoyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4295998
• LogD (pH = 7.4): -0.7971175
• Log P: 0.8987034
• Molar Refractivity: 84.3356 cm^3
• Polarizability: 32.804443 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.99
• LOG S: -0.84
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4