2-[1-({5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)azetidin-3-yl]pyridine

• ChemBase ID: 388057
• Molecular Formular: C21H23ClN4O
• Molecular Mass: 382.88652
• Monoisotopic Mass: 382.15603906
• SMILES: N1(CC(C1)c1ncccc1)Cc1c(ccc(c1)Cl)OCCCn1cncc1
• Canonical SMILES: Clc1ccc(c(c1)CN1CC(C1)c1ccccn1)OCCCn1cncc1
• InChI: InChI=1S/C21H23ClN4O/c22-19-5-6-21(27-11-3-9-25-10-8-23-16-25)17(12-19)13-26-14-18(15-26)20-4-1-2-7-24-20/h1-2,4-8,10,12,16,18H,3,9,11,13-15H2
• InChIKey: TUYXEXYGYRMWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)azetidin-3-yl]pyridine
• IUPAC Traditional name: 2-[1-({5-chloro-2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)azetidin-3-yl]pyridine
• Synonyms: 2-(1-{5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]benzyl}-3-azetidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0615253
• LogD (pH = 7.4): 2.7638173
• Log P: 2.9339802
• Molar Refractivity: 107.3954 cm^3
• Polarizability: 41.4909 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -1.63
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8