6-{4-[3-(2-chlorophenoxy)azetidin-1-yl]piperidin-1-yl}-9H-purine

• ChemBase ID: 780806
• Molecular Formular: C19H21ClN6O
• Molecular Mass: 384.86264
• Monoisotopic Mass: 384.146537
• SMILES: c12c(N3CCC(N4CC(C4)Oc4c(Cl)cccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: Clc1ccccc1OC1CN(C1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H21ClN6O/c20-15-3-1-2-4-16(15)27-14-9-26(10-14)13-5-7-25(8-6-13)19-17-18(22-11-21-17)23-12-24-19/h1-4,11-14H,5-10H2,(H,21,22,23,24)
• InChIKey: RBLCYMGCFYYGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[3-(2-chlorophenoxy)azetidin-1-yl]piperidin-1-yl}-9H-purine
• IUPAC Traditional name: 6-{4-[3-(2-chlorophenoxy)azetidin-1-yl]piperidin-1-yl}-9H-purine
• Synonyms: 6-{4-[3-(2-chlorophenoxy)azetidin-1-yl]piperidin-1-yl}-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.890123
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4820036
• LogD (pH = 7.4): 2.4760036
• Log P: 2.5690997
• Molar Refractivity: 104.8368 cm^3
• Polarizability: 40.306446 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -3.81
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 4