4-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 758075
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: n1c(c[nH]c1C)CN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H25N3O/c1-14-19-12-16(20-14)13-21-11-3-2-4-17(21)8-5-15-6-9-18(22)10-7-15/h6-7,9-10,12,17,22H,2-5,8,11,13H2,1H3,(H,19,20)
• InChIKey: GCWUFCPSZXVWTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 4-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-2-yl}ethyl)phenol
• Synonyms: 4-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-2-yl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.308527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23027523
• LogD (pH = 7.4): 1.8651804
• Log P: 2.905131
• Molar Refractivity: 89.2357 cm^3
• Polarizability: 34.562424 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -1.45
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5