2-(4-chloro-1H-pyrazol-1-yl)-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}acetamide

• ChemBase ID: 601932
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: n1(ncc(c1)Cl)CC(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(Cn1ncc(c1)Cl)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H21ClN4O2/c17-14-8-19-21(10-14)12-16(22)18-7-13-3-1-5-20(9-13)11-15-4-2-6-23-15/h2,4,6,8,10,13H,1,3,5,7,9,11-12H2,(H,18,22)
• InChIKey: LHBOPMKOKZSXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}acetamide
• Synonyms: 2-(4-chloro-1H-pyrazol-1-yl)-N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5546744
• LogD (pH = 7.4): 0.2129936
• Log P: 1.2135507
• Molar Refractivity: 99.7435 cm^3
• Polarizability: 34.11546 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.86
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6