3-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-2-yl}pyridine

• ChemBase ID: 314165
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H18N6O/c25-18(15-8-2-1-7-14(15)17-20-22-23-21-17)24-11-4-3-9-16(24)13-6-5-10-19-12-13/h1-2,5-8,10,12,16H,3-4,9,11H2,(H,20,21,22,23)
• InChIKey: HXJKSUFNANSDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-2-yl}pyridine
• Synonyms: 3-{1-[2-(1H-tetrazol-5-yl)benzoyl]piperidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5326138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7677332
• LogD (pH = 7.4): 0.3660878
• Log P: 1.2485952
• Molar Refractivity: 106.5599 cm^3
• Polarizability: 35.673702 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -0.67
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3