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

• ChemBase ID: 835221
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: n1nn(cn1)CCCN1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)CCCn1cnnn1
• InChI: InChI=1S/C18H27N5O/c1-24-18-7-2-5-16(13-18)8-9-17-6-3-10-22(14-17)11-4-12-23-15-19-20-21-23/h2,5,7,13,15,17H,3-4,6,8-12,14H2,1H3
• InChIKey: SMKOQDGAMXFVDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.92172897
• LogD (pH = 7.4): 0.16745535
• Log P: 2.511925
• Molar Refractivity: 108.7929 cm^3
• Polarizability: 36.559917 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.43
• LOG S: -3.52
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 8