N-[1-(2-phenylethyl)piperidin-3-yl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetamide

• ChemBase ID: 694766
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: n1(nnnc1)c1cc(OCC(=O)NC2CN(CCc3ccccc3)CCC2)ccc1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C22H26N6O2/c29-22(16-30-21-10-4-9-20(14-21)28-17-23-25-26-28)24-19-8-5-12-27(15-19)13-11-18-6-2-1-3-7-18/h1-4,6-7,9-10,14,17,19H,5,8,11-13,15-16H2,(H,24,29)
• InChIKey: WBKIPCUMGIRADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]-2-[3-(1,2,3,4-tetrazol-1-yl)phenoxy]acetamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-2-[3-(1H-tetrazol-1-yl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915424
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.51005733
• LogD (pH = 7.4): 1.258866
• Log P: 2.245059
• Molar Refractivity: 116.8575 cm^3
• Polarizability: 44.43275 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -4.28
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8