(3R,4R)-1-[3-(1H-imidazol-1-yl)propyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 633459
• Molecular Formular: C15H27N3O2
• Molecular Mass: 281.39378
• Monoisotopic Mass: 281.21032712
• SMILES: [C@]1([C@@H](CN(CC1)CCCn1cncc1)C)(CCOC)O
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CCCn1cncc1
• InChI: InChI=1S/C15H27N3O2/c1-14-12-17(7-3-8-18-10-6-16-13-18)9-4-15(14,19)5-11-20-2/h6,10,13-14,19H,3-5,7-9,11-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: BQBXAOFLTVGXMX-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[3-(1H-imidazol-1-yl)propyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[3-(imidazol-1-yl)propyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-[3-(1H-imidazol-1-yl)propyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8424284
• LogD (pH = 7.4): -2.164585
• Log P: -0.10880779
• Molar Refractivity: 80.7332 cm^3
• Polarizability: 31.270958 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.27
• LOG S: -0.01
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7