N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 541030
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(n(ncc1)CCCNC(=O)c1cc(C2CNCCC2)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C21H28N4O/c26-21(18-5-1-4-17(14-18)19-6-2-10-22-15-19)23-11-3-13-25-20(9-12-24-25)16-7-8-16/h1,4-5,9,12,14,16,19,22H,2-3,6-8,10-11,13,15H2,(H,23,26)
• InChIKey: YHEZACKMQNUYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0729909
• LogD (pH = 7.4): -0.33057928
• Log P: 2.1434522
• Molar Refractivity: 115.578 cm^3
• Polarizability: 39.72888 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -4.09
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7