3-[(dimethylamino)methyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 469352
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C16H22N6O2/c1-21(2)10-16(24)8-5-9-22(11-16)15(23)13-7-4-3-6-12(13)14-17-19-20-18-14/h3-4,6-7,24H,5,8-11H2,1-2H3,(H,17,18,19,20)
• InChIKey: ZFHTXUYNLODPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[2-(1H-tetrazol-5-yl)benzoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1332316
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7603067
• LogD (pH = 7.4): -1.7270387
• Log P: -1.736866
• Molar Refractivity: 103.7042 cm^3
• Polarizability: 34.669975 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.17
• LOG S: -1.92
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 4