(1H-1,3-benzodiazol-2-ylmethyl)(ethyl)({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine

• ChemBase ID: 627985
• Molecular Formular: C25H34N4
• Molecular Mass: 390.56426
• Monoisotopic Mass: 390.27834711
• SMILES: n1c([nH]c2c1cccc2)CN(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(Cc1nc2c([nH]1)cccc2)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H34N4/c1-3-28(19-25-26-23-10-6-7-11-24(23)27-25)18-21-12-15-29(16-13-21)17-14-22-9-5-4-8-20(22)2/h4-11,21H,3,12-19H2,1-2H3,(H,26,27)
• InChIKey: DJVRPCLXWWYSNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)(ethyl)({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)(ethyl)({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine
• Synonyms: (1H-benzimidazol-2-ylmethyl)ethyl({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.486098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3734493
• LogD (pH = 7.4): 1.6331148
• Log P: 4.521047
• Molar Refractivity: 122.2647 cm^3
• Polarizability: 48.629135 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: 4.98
• LOG S: -4.17
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 7