1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 553887
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: n1(c(ncc1)C)CCC(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C17H28N4O2/c1-14-18-7-13-19(14)12-6-17(23)21-8-2-15(3-9-21)20-10-4-16(22)5-11-20/h7,13,15-16,22H,2-6,8-12H2,1H3
• InChIKey: SKRXNHKWAROSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• Synonyms: 1'-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.344701
• LogD (pH = 7.4): -3.0159917
• Log P: -1.0982121
• Molar Refractivity: 89.9252 cm^3
• Polarizability: 34.752533 Å^3
• Polar Surface Area: 61.6 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: -0.56
• LOG S: -2.37
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4