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

• ChemBase ID: 717090
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cnccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O2/c1-20(2,3)19(27)23-17-6-10-22-25(17)16-7-11-24(12-8-16)18(26)13-15-5-4-9-21-14-15/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3,(H,23,27)
• InChIKey: RMBIYJIELGPWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.3784485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3169037
• LogD (pH = 7.4): 1.3968633
• Log P: 1.3980116
• Molar Refractivity: 115.0674 cm^3
• Polarizability: 39.61573 Å^3
• Polar Surface Area: 80.12 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -4.73
• Polar Surface Area: 80.12 Å^2