N-methyl-N-phenyl-4-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}aniline

• ChemBase ID: 664419
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: c1([nH]ncc1)C1CN(Cc2ccc(N(c3ccccc3)C)cc2)CCC1
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C22H26N4/c1-25(20-7-3-2-4-8-20)21-11-9-18(10-12-21)16-26-15-5-6-19(17-26)22-13-14-23-24-22/h2-4,7-14,19H,5-6,15-17H2,1H3,(H,23,24)
• InChIKey: XEBMXYHXMJZVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-phenyl-4-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}aniline
• IUPAC Traditional name: N-methyl-N-phenyl-4-{[3-(2H-pyrazol-3-yl)piperidin-1-yl]methyl}aniline
• Synonyms: N-methyl-N-phenyl-4-{[3-(1H-pyrazol-5-yl)-1-piperidinyl]methyl}aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.365503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70789117
• LogD (pH = 7.4): 2.1290758
• Log P: 4.037222
• Molar Refractivity: 108.3123 cm^3
• Polarizability: 41.110653 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.53
• LOG S: -5.34
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5