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

• ChemBase ID: 743538
• Molecular Formular: C17H21ClN6O3
• Molecular Mass: 392.84004
• Monoisotopic Mass: 392.13636624
• SMILES: c1(nnn[nH]1)C(NC(=O)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC(c1nnn[nH]1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H21ClN6O3/c1-10(16-20-22-23-21-16)19-17(26)14-9-12(18)3-4-15(14)27-13-5-7-24(8-6-13)11(2)25/h3-4,9-10,13H,5-8H2,1-2H3,(H,19,26)(H,20,21,22,23)
• InChIKey: OOUIWVHFWDECEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.046057
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8698637
• LogD (pH = 7.4): -1.2343137
• Log P: 0.36982968
• Molar Refractivity: 101.7175 cm^3
• Polarizability: 37.562798 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: 0.76
• LOG S: -2.71
• Polar Surface Area: 113.1 Å^2
• Rotatable Bonds: 5