2,2-dimethyl-N-{1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase ID: 718628
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C21H29N5O3/c1-21(2,3)20(28)23-17-8-11-22-26(17)14-9-12-25(13-10-14)19(27)18-15-6-4-5-7-16(15)29-24-18/h8,11,14H,4-7,9-10,12-13H2,1-3H3,(H,23,28)
• InChIKey: NECZEYBLSLVYOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-{1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}propanamide
• Synonyms: 2,2-dimethyl-N-{1-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3784485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6021883
• LogD (pH = 7.4): 2.6022608
• Log P: 2.6022623
• Molar Refractivity: 121.7566 cm^3
• Polarizability: 40.982628 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.01
• LOG S: -6.14
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4