N-(3-fluorophenyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase ID: 482911
• Molecular Formular: C21H23FN4
• Molecular Mass: 350.4325232
• Monoisotopic Mass: 350.19067498
• SMILES: n1(ncc(c1)CN1CC(Nc2cc(F)ccc2)CCC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H23FN4/c22-18-6-4-7-19(12-18)24-20-8-5-11-25(16-20)14-17-13-23-26(15-17)21-9-2-1-3-10-21/h1-4,6-7,9-10,12-13,15,20,24H,5,8,11,14,16H2
• InChIKey: KCHYIIKWKABKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(3-fluorophenyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-3-amine
• Synonyms: N-(3-fluorophenyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.984606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3239413
• LogD (pH = 7.4): 3.095928
• Log P: 3.8832266
• Molar Refractivity: 104.6728 cm^3
• Polarizability: 39.641537 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.68
• LOG S: -5.16
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5