[(2-butyl-1H-imidazol-4-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase ID: 692988
• Molecular Formular: C24H42N4O
• Molecular Mass: 402.61648
• Monoisotopic Mass: 402.33586198
• SMILES: n1c(c[nH]c1CCCC)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H42N4O/c1-2-3-10-24-25-16-21(26-24)18-27(19-23-9-6-15-29-23)17-20-11-13-28(14-12-20)22-7-4-5-8-22/h16,20,22-23H,2-15,17-19H2,1H3,(H,25,26)
• InChIKey: FDEFMMWCKBGRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-butyl-1H-imidazol-4-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(2-butyl-1H-imidazol-4-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: 1-(2-butyl-1H-imidazol-4-yl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8232402
• LogD (pH = 7.4): 0.54970694
• Log P: 3.8510802
• Molar Refractivity: 120.2399 cm^3
• Polarizability: 47.304455 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.23
• LOG S: -3.23
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 8