3-(2-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 783519
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C21H23N5O2/c27-17-8-5-6-15(14-17)11-12-16-7-3-4-13-26(16)21(28)19-10-2-1-9-18(19)20-22-24-25-23-20/h1-2,5-6,8-10,14,16,27H,3-4,7,11-13H2,(H,22,23,24,25)
• InChIKey: ZVMWMOXBPXFCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 3-(2-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-2-yl}ethyl)phenol
• Synonyms: 3-(2-{1-[2-(1H-tetrazol-5-yl)benzoyl]-2-piperidinyl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.133192
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4265478
• LogD (pH = 7.4): 2.0098999
• Log P: 3.616069
• Molar Refractivity: 120.0537 cm^3
• Polarizability: 40.860764 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.08
• LOG S: -3.15
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 5