{4-benzyl-1-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]piperidin-4-yl}methanol

• ChemBase ID: 576620
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1(c(nnn1)N1CCC(Cc2ccccc2)(CC1)CO)C(c1ccccc1)C
• Canonical SMILES: OCC1(CCN(CC1)c1nnnn1C(c1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-18(20-10-6-3-7-11-20)27-21(23-24-25-27)26-14-12-22(17-28,13-15-26)16-19-8-4-2-5-9-19/h2-11,18,28H,12-17H2,1H3
• InChIKey: YTMOHTFTTWTHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-benzyl-1-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]piperidin-4-yl}methanol
• IUPAC Traditional name: {4-benzyl-1-[1-(1-phenylethyl)-1,2,3,4-tetrazol-5-yl]piperidin-4-yl}methanol
• Synonyms: {4-benzyl-1-[1-(1-phenylethyl)-1H-tetrazol-5-yl]piperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.021087
• LogD (pH = 7.4): 4.0210876
• Log P: 4.0210876
• Molar Refractivity: 124.1043 cm^3
• Polarizability: 42.01752 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.39
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6