N-[(1S,2R)-2-[(1-benzoylpiperidin-4-yl)amino]cyclobutyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 652377
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: C(=O)(N1CCC(N[C@H]2[C@@H](NC(=O)Cn3ncnc3)CC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCN(CC1)C(=O)c1ccccc1)Cn1ncnc1
• InChI: InChI=1S/C20H26N6O2/c27-19(12-26-14-21-13-22-26)24-18-7-6-17(18)23-16-8-10-25(11-9-16)20(28)15-4-2-1-3-5-15/h1-5,13-14,16-18,23H,6-12H2,(H,24,27)/t17-,18+/m1/s1
• InChIKey: ADZRCEPGNJCFDS-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(1-benzoylpiperidin-4-yl)amino]cyclobutyl]-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-[(1-benzoylpiperidin-4-yl)amino]cyclobutyl]-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-{(1S*,2R*)-2-[(1-benzoyl-4-piperidinyl)amino]cyclobutyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.688498
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3114886
• LogD (pH = 7.4): -2.3156753
• Log P: -0.12189391
• Molar Refractivity: 116.9376 cm^3
• Polarizability: 40.2365 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.63
• LOG S: -1.91
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6