2-methyl-1-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]azetidin-3-yl}piperidine

• ChemBase ID: 621439
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C18H23N5O/c1-13-6-4-5-9-23(13)14-10-22(11-14)18(24)16-8-3-2-7-15(16)17-19-12-20-21-17/h2-3,7-8,12-14H,4-6,9-11H2,1H3,(H,19,20,21)
• InChIKey: IKKWSEFTTJCQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.878357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.121754125
• LogD (pH = 7.4): 1.6302148
• Log P: 1.968278
• Molar Refractivity: 105.4835 cm^3
• Polarizability: 36.00702 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.18
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3