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

• ChemBase ID: 455568
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1nn(cn1)CC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1cnnn1)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C17H24N6O/c24-17(13-23-14-18-20-21-23)19-16-9-5-11-22(12-16)10-4-8-15-6-2-1-3-7-15/h1-3,6-7,14,16H,4-5,8-13H2,(H,19,24)
• InChIKey: ANQCCDGLLFLYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11528
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7599682
• LogD (pH = 7.4): -0.027384652
• Log P: 1.1893405
• Molar Refractivity: 105.537 cm^3
• Polarizability: 35.338406 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.35
• LOG S: -2.31
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7