2-chloro-N-[(3R)-piperidin-3-yl]-5-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 640942
• Molecular Formular: C15H17ClN4O
• Molecular Mass: 304.77468
• Monoisotopic Mass: 304.10908886
• SMILES: c1(C(=O)N[C@H]2CNCCC2)cc(n2nccc2)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)n1cccn1)N[C@@H]1CCCNC1
• InChI: InChI=1S/C15H17ClN4O/c16-14-5-4-12(20-8-2-7-18-20)9-13(14)15(21)19-11-3-1-6-17-10-11/h2,4-5,7-9,11,17H,1,3,6,10H2,(H,19,21)/t11-/m1/s1
• InChIKey: SACVKUIWNZPQJH-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3R)-piperidin-3-yl]-5-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-[(3R)-piperidin-3-yl]-5-(pyrazol-1-yl)benzamide
• Synonyms: 2-chloro-N-[(3R)-piperidin-3-yl]-5-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3371527
• LogD (pH = 7.4): -0.25691208
• Log P: 1.8385864
• Molar Refractivity: 83.1352 cm^3
• Polarizability: 32.120365 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.18
• LOG S: -2.43
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3