1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 384603
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: n1(nnnc1)CC(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)Cn1cnnn1
• InChI: InChI=1S/C19H19N5O2/c25-18(12-24-13-20-21-22-24)23-9-3-6-17(11-23)19(26)16-8-7-14-4-1-2-5-15(14)10-16/h1-2,4-5,7-8,10,13,17H,3,6,9,11-12H2
• InChIKey: JIAQYCNBWGMFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 2-naphthyl[1-(1H-tetrazol-1-ylacetyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.317778
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4438384
• LogD (pH = 7.4): 1.4438385
• Log P: 1.4438385
• Molar Refractivity: 109.73 cm^3
• Polarizability: 37.751396 Å^3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.67
• LOG S: -2.28
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 4