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

• ChemBase ID: 792178
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1(nnnc1)c1ccc(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)cc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H23N5O2/c27-20-12-5-16(6-13-20)4-9-18-3-1-2-14-25(18)21(28)17-7-10-19(11-8-17)26-15-22-23-24-26/h5-8,10-13,15,18,27H,1-4,9,14H2
• InChIKey: KGERZEQZZJOHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3728905
• LogD (pH = 7.4): 3.369561
• Log P: 3.3729334
• Molar Refractivity: 109.6264 cm^3
• Polarizability: 40.850006 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -3.86
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5