3-({4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine

• ChemBase ID: 336657
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H27N5O2/c1-14-5-3-6-15(2)19(14)27-17-11-24(12-17)20(26)18-13-25(23-22-18)10-16-7-4-8-21-9-16/h3,5-6,13,16-17,21H,4,7-12H2,1-2H3
• InChIKey: UJUSWIOAZFJUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine
• IUPAC Traditional name: 3-({4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1,2,3-triazol-1-yl}methyl)piperidine
• Synonyms: 3-[(4-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8219138
• LogD (pH = 7.4): -0.3511081
• Log P: 2.409123
• Molar Refractivity: 115.0296 cm^3
• Polarizability: 39.47939 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -3.61
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5