2-[3-(pyridin-3-yl)azetidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 762768
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: N1(C(C(=O)N2CCCC2)C)CC(C1)c1cnccc1
• Canonical SMILES: O=C(C(N1CC(C1)c1cccnc1)C)N1CCCC1
• InChI: InChI=1S/C15H21N3O/c1-12(15(19)17-7-2-3-8-17)18-10-14(11-18)13-5-4-6-16-9-13/h4-6,9,12,14H,2-3,7-8,10-11H2,1H3
• InChIKey: DCSNWWLTARZSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-3-yl)azetidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 2-[3-(pyridin-3-yl)azetidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 3-{1-[1-methyl-2-oxo-2-(1-pyrrolidinyl)ethyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.81320816
• LogD (pH = 7.4): 0.4578375
• Log P: 0.5670139
• Molar Refractivity: 74.9741 cm^3
• Polarizability: 29.04182 Å^3
• Polar Surface Area: 36.44 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: 0.86
• LOG S: -0.53
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3