2-(3-methoxyphenyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine

• ChemBase ID: 745912
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n1nn(cn1)CCCN1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1CCCn1cnnn1
• InChI: InChI=1S/C16H23N5O/c1-22-15-7-4-6-14(12-15)16-8-2-3-9-20(16)10-5-11-21-13-17-18-19-21/h4,6-7,12-13,16H,2-3,5,8-11H2,1H3
• InChIKey: OQWUCBJSQBMVEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidine
• Synonyms: 2-(3-methoxyphenyl)-1-[3-(1H-tetrazol-1-yl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2561171
• LogD (pH = 7.4): 0.36844504
• Log P: 1.908251
• Molar Refractivity: 99.3071 cm^3
• Polarizability: 32.951176 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.41
• LOG S: -2.45
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6