2-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}pyridine

• ChemBase ID: 406996
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(C(=O)C2CN(c3ncccc3)CCC2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C21H25N3O2/c1-16-6-4-8-18(12-16)26-19-14-24(15-19)21(25)17-7-5-11-23(13-17)20-9-2-3-10-22-20/h2-4,6,8-10,12,17,19H,5,7,11,13-15H2,1H3
• InChIKey: NOZPYVJOHCMGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}pyridine
• IUPAC Traditional name: 2-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}pyridine
• Synonyms: 2-(3-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-1-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4934945
• LogD (pH = 7.4): 3.3295321
• Log P: 3.3732154
• Molar Refractivity: 101.7813 cm^3
• Polarizability: 38.92933 Å^3
• Polar Surface Area: 45.67 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: 2.62
• LOG S: -4.0
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4