(1H-imidazol-4-ylmethyl)({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine

• ChemBase ID: 404421
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: n1c(c[nH]c1)CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1c[nH]cn1)CC1CCCO1
• InChI: InChI=1S/C23H34N4O/c1-19-5-2-3-6-21(19)15-26-10-8-20(9-11-26)14-27(16-22-13-24-18-25-22)17-23-7-4-12-28-23/h2-3,5-6,13,18,20,23H,4,7-12,14-17H2,1H3,(H,24,25)
• InChIKey: UTFKQUXJHTZDHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-4-ylmethyl)({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: (1H-imidazol-4-ylmethyl)({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• Synonyms: (1H-imidazol-4-ylmethyl){[1-(2-methylbenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4874113
• LogD (pH = 7.4): 0.3962854
• Log P: 3.021535
• Molar Refractivity: 115.2109 cm^3
• Polarizability: 44.74161 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -2.42
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 8