N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopentanamine

• ChemBase ID: 562139
• Molecular Formular: C25H38N4
• Molecular Mass: 394.59602
• Monoisotopic Mass: 394.30964724
• SMILES: c1(c(nc[nH]1)C)CN(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C1CCCC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C25H38N4/c1-20-7-3-4-8-23(20)13-16-28-14-11-22(12-15-28)17-29(24-9-5-6-10-24)18-25-21(2)26-19-27-25/h3-4,7-8,19,22,24H,5-6,9-18H2,1-2H3,(H,26,27)
• InChIKey: QMSLIRPUHRLZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopentanamine
• IUPAC Traditional name: N-[(5-methyl-3H-imidazol-4-yl)methyl]-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopentanamine
• Synonyms: N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)cyclopentanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.640179
• LogD (pH = 7.4): 0.06874478
• Log P: 4.2162085
• Molar Refractivity: 123.1156 cm^3
• Polarizability: 47.612106 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.72
• LOG S: -3.87
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 8