2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide

• ChemBase ID: 827786
• Molecular Formular: C16H19ClN6O3
• Molecular Mass: 378.81346
• Monoisotopic Mass: 378.12071618
• SMILES: c1(C(=O)NCc2nnn[nH]2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1nnn[nH]1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C16H19ClN6O3/c1-10(24)23-6-4-12(5-7-23)26-14-3-2-11(17)8-13(14)16(25)18-9-15-19-21-22-20-15/h2-3,8,12H,4-7,9H2,1H3,(H,18,25)(H,19,20,21,22)
• InChIKey: CLYUEVGRRFZGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• Synonyms: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-tetrazol-5-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1130586
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.400323
• LogD (pH = 7.4): -1.8018236
• Log P: -0.19893456
• Molar Refractivity: 97.2236 cm^3
• Polarizability: 35.739758 Å^3
• Polar Surface Area: 113.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.41
• LOG S: -2.31
• Polar Surface Area: 113.1 Å^2
• Rotatable Bonds: 5