3-phenyl-N-[1-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase ID: 501721
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(n2c(NC(=O)CCc3ccccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CC21CCC2)CCc1ccccc1
• InChI: InChI=1S/C24H30N4O2/c29-22(8-7-18-5-2-1-3-6-18)26-21-9-14-25-28(21)19-10-15-27(16-11-19)23(30)20-17-24(20)12-4-13-24/h1-3,5-6,9,14,19-20H,4,7-8,10-13,15-17H2,(H,26,29)
• InChIKey: HDMISJZCQLNZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-[1-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC Traditional name: 3-phenyl-N-[2-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)pyrazol-3-yl]propanamide
• Synonyms: 3-phenyl-N-{1-[1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6083455
• LogD (pH = 7.4): 2.6084201
• Log P: 2.6084213
• Molar Refractivity: 127.3446 cm^3
• Polarizability: 44.574978 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -7.05
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6