4-(2-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 653878
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: n1nn(cn1)CCCN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1CCCn1cnnn1
• InChI: InChI=1S/C17H25N5O/c23-17-9-6-15(7-10-17)5-8-16-4-1-2-11-21(16)12-3-13-22-14-18-19-20-22/h6-7,9-10,14,16,23H,1-5,8,11-13H2
• InChIKey: WSBUGWSLIVOYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 4-(2-{1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidin-2-yl}ethyl)phenol
• Synonyms: 4-(2-{1-[3-(1H-tetrazol-1-yl)propyl]-2-piperidinyl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.461756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93587536
• LogD (pH = 7.4): 0.16424204
• Log P: 2.0997736
• Molar Refractivity: 104.1808 cm^3
• Polarizability: 34.64699 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -2.32
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 7