N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 400123
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c1(nnn[nH]1)c1c(C(=O)N[C@@H]2[C@H](NC3CCN(C(=O)C)CC3)CC2)cccc1
• Canonical SMILES: CC(=O)N1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H25N7O2/c1-12(27)26-10-8-13(9-11-26)20-16-6-7-17(16)21-19(28)15-5-3-2-4-14(15)18-22-24-25-23-18/h2-5,13,16-17,20H,6-11H2,1H3,(H,21,28)(H,22,23,24,25)/t16-,17+/m1/s1
• InChIKey: ITBUYPOTZXPMFN-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-{(1S*,2R*)-2-[(1-acetyl-4-piperidinyl)amino]cyclobutyl}-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.134108
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0286272
• LogD (pH = 7.4): -2.010185
• Log P: -2.0111165
• Molar Refractivity: 116.7234 cm^3
• Polarizability: 40.062206 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.62
• LOG S: -2.78
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 5