1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 682591
• Molecular Formular: C17H30N4O
• Molecular Mass: 306.4463
• Monoisotopic Mass: 306.2419616
• SMILES: c1(n(cnc1)C(C)C)CN1CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: CC(n1cncc1CN1CCC(CC1)(O)CN1CCCC1)C
• InChI: InChI=1S/C17H30N4O/c1-15(2)21-14-18-11-16(21)12-19-9-5-17(22,6-10-19)13-20-7-3-4-8-20/h11,14-15,22H,3-10,12-13H2,1-2H3
• InChIKey: DEIIEYGRLTWXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-[(3-isopropylimidazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-[(1-isopropyl-1H-imidazol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.330433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.796922
• LogD (pH = 7.4): -2.4901319
• Log P: 0.379503
• Molar Refractivity: 90.6711 cm^3
• Polarizability: 35.055058 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -0.84
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5