1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-phenylpiperidin-3-amine

• ChemBase ID: 560783
• Molecular Formular: C21H23ClN4
• Molecular Mass: 366.88712
• Monoisotopic Mass: 366.16112444
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(Nc2ccccc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C21H23ClN4/c22-18-10-8-16(9-11-18)21-17(13-23-25-21)14-26-12-4-7-20(15-26)24-19-5-2-1-3-6-19/h1-3,5-6,8-11,13,20,24H,4,7,12,14-15H2,(H,23,25)
• InChIKey: UFSIXQLWANASGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-phenylpiperidin-3-amine
• IUPAC Traditional name: 1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-phenylpiperidin-3-amine
• Synonyms: 1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-phenyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473401
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.485471
• LogD (pH = 7.4): 3.1475077
• Log P: 4.5960107
• Molar Refractivity: 109.3511 cm^3
• Polarizability: 42.561836 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.83
• LOG S: -4.54
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5