N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 632056
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCCN2C(CO)CCCC2)cccc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C16H22N6O2/c23-11-12-5-3-4-9-22(12)10-8-17-16(24)14-7-2-1-6-13(14)15-18-20-21-19-15/h1-2,6-7,12,23H,3-5,8-11H2,(H,17,24)(H,18,19,20,21)
• InChIKey: CZIQTIGRCKXDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.118026
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4580864
• LogD (pH = 7.4): -1.3590065
• Log P: -1.4436064
• Molar Refractivity: 103.5189 cm^3
• Polarizability: 34.67015 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.29
• LOG S: -3.17
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 6