2,2-dimethyl-N-(1-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 716026
• Molecular Formular: C20H33N5O3
• Molecular Mass: 391.50772
• Monoisotopic Mass: 391.25833994
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCN2OCCCC2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)CCN1CCCCO1
• InChI: InChI=1S/C20H33N5O3/c1-20(2,3)19(27)22-17-6-10-21-25(17)16-7-12-23(13-8-16)18(26)9-14-24-11-4-5-15-28-24/h6,10,16H,4-5,7-9,11-15H2,1-3H3,(H,22,27)
• InChIKey: LIBYIAGEZQLYLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3784485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9280211
• LogD (pH = 7.4): 0.9287087
• Log P: 0.92871785
• Molar Refractivity: 119.124 cm^3
• Polarizability: 41.638172 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -3.53
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6