methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 850986
• Molecular Formular: C26H34N4
• Molecular Mass: 402.57496
• Monoisotopic Mass: 402.27834711
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccccc1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C26H34N4/c1-21-9-6-7-11-23(21)14-16-30-15-8-10-22(19-30)18-29(2)20-25-17-27-28-26(25)24-12-4-3-5-13-24/h3-7,9,11-13,17,22H,8,10,14-16,18-20H2,1-2H3,(H,27,28)
• InChIKey: VYCADAVNZVLTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39605284
• LogD (pH = 7.4): 2.179278
• Log P: 5.3074217
• Molar Refractivity: 127.6314 cm^3
• Polarizability: 50.241367 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.93
• LOG S: -4.28
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 8