1-(4-{6-hydroxy-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 857885
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CN(CC1)CCc1c[nH]nc1)O
• Canonical SMILES: OC1CN(CCN(C1)C1CCN(CC1)C(=O)C)CCc1c[nH]nc1
• InChI: InChI=1S/C17H29N5O2/c1-14(23)21-6-3-16(4-7-21)22-9-8-20(12-17(24)13-22)5-2-15-10-18-19-11-15/h10-11,16-17,24H,2-9,12-13H2,1H3,(H,18,19)
• InChIKey: UMBRLGIOMVJIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{6-hydroxy-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{6-hydroxy-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-1-yl}piperidin-1-yl)ethanone
• Synonyms: 1-(1-acetylpiperidin-4-yl)-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.474521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.403747
• LogD (pH = 7.4): -2.7869232
• Log P: -1.0220271
• Molar Refractivity: 94.778 cm^3
• Polarizability: 36.275154 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.61
• LOG S: -2.44
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 4