N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-4-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 522596
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1(C(=O)C)CCC(N[C@H]2[C@@H](NC(=O)CCCn3nccc3)CC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCN(CC1)C(=O)C)CCCn1cccn1
• InChI: InChI=1S/C18H29N5O2/c1-14(24)22-12-7-15(8-13-22)20-16-5-6-17(16)21-18(25)4-2-10-23-11-3-9-19-23/h3,9,11,15-17,20H,2,4-8,10,12-13H2,1H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: VYKCPKCZMZLYLV-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.953417
• LogD (pH = 7.4): -2.9577777
• Log P: -0.76387477
• Molar Refractivity: 106.5474 cm^3
• Polarizability: 37.261593 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.93
• LOG S: -2.25
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7