[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine

• ChemBase ID: 579260
• Molecular Formular: C26H34N4
• Molecular Mass: 402.57496
• Monoisotopic Mass: 402.27834711
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(Cc1cn(nc1c1ccccc1)C)CCc1ccccc1
• InChI: InChI=1S/C26H34N4/c1-28-16-13-23(14-17-28)19-30(18-15-22-9-5-3-6-10-22)21-25-20-29(2)27-26(25)24-11-7-4-8-12-24/h3-12,20,23H,13-19,21H2,1-2H3
• InChIKey: MFNWZIBVYYOMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• IUPAC Traditional name: [(1-methyl-3-phenylpyrazol-4-yl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• Synonyms: N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-N-[(1-methyl-4-piperidinyl)methyl]-2-phenylethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.66
• LOG S: -3.77
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 137.905 cm^3
• Polarizability: 50.23792 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8927368
• LogD (pH = 7.4): 0.27485943
• Log P: 4.8761196