N-benzyl-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpiperidin-3-amine

• ChemBase ID: 506579
• Molecular Formular: C23H27FN4
• Molecular Mass: 378.4856832
• Monoisotopic Mass: 378.2219751
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C23H27FN4/c1-27(15-18-6-3-2-4-7-18)22-8-5-13-28(17-22)16-20-14-25-26-23(20)19-9-11-21(24)12-10-19/h2-4,6-7,9-12,14,22H,5,8,13,15-17H2,1H3,(H,25,26)
• InChIKey: YHKPBUWFQHVVFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-benzyl-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpiperidin-3-amine
• Synonyms: N-benzyl-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9652336
• LogD (pH = 7.4): 2.4938726
• Log P: 4.6032863
• Molar Refractivity: 113.1116 cm^3
• Polarizability: 44.41657 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.82
• LOG S: -3.03
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6