(1-{1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}piperidin-3-yl)methanol

• ChemBase ID: 686492
• Molecular Formular: C17H30N4O
• Molecular Mass: 306.4463
• Monoisotopic Mass: 306.2419616
• SMILES: c1(n(c(nc1)C)C)CN1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)Cc1cnc(n1C)C
• InChI: InChI=1S/C17H30N4O/c1-14-18-10-17(19(14)2)12-20-8-5-16(6-9-20)21-7-3-4-15(11-21)13-22/h10,15-16,22H,3-9,11-13H2,1-2H3
• InChIKey: RVVLYHBPYCOKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{1-[(2,3-dimethylimidazol-4-yl)methyl]piperidin-4-yl}piperidin-3-yl)methanol
• Synonyms: {1'-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1,4'-bipiperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.783786
• LogD (pH = 7.4): -2.9336438
• Log P: -0.09006233
• Molar Refractivity: 90.665 cm^3
• Polarizability: 34.977604 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -0.25
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4