N-{1-[1-(2,3-dihydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase ID: 491509
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: c1(n(ncc1)C1CCN(CC(O)CO)CC1)NC(=O)C1CCCC1
• Canonical SMILES: OCC(CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1)O
• InChI: InChI=1S/C17H28N4O3/c22-12-15(23)11-20-9-6-14(7-10-20)21-16(5-8-18-21)19-17(24)13-3-1-2-4-13/h5,8,13-15,22-23H,1-4,6-7,9-12H2,(H,19,24)
• InChIKey: SELFRKXEGISOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,3-dihydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC Traditional name: N-{2-[1-(2,3-dihydroxypropyl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• Synonyms: N-{1-[1-(2,3-dihydroxypropyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.334952
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.753323
• LogD (pH = 7.4): -0.998349
• Log P: 0.103409976
• Molar Refractivity: 103.3848 cm^3
• Polarizability: 35.377625 Å^3
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.39
• LOG S: -2.93
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 6