{1-[3-(1H-imidazol-1-yl)propyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase ID: 683353
• Molecular Formular: C15H27N3O2
• Molecular Mass: 281.39378
• Monoisotopic Mass: 281.21032712
• SMILES: n1cn(cc1)CCCN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)CCCn1cncc1
• InChI: InChI=1S/C15H27N3O2/c1-20-11-5-15(13-19)4-2-7-17(12-15)8-3-9-18-10-6-16-14-18/h6,10,14,19H,2-5,7-9,11-13H2,1H3
• InChIKey: FRMRYJTYLUUVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(1H-imidazol-1-yl)propyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[3-(imidazol-1-yl)propyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• Synonyms: [1-[3-(1H-imidazol-1-yl)propyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.590607
• LogD (pH = 7.4): -1.8876529
• Log P: 0.12064132
• Molar Refractivity: 80.8613 cm^3
• Polarizability: 31.270958 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.1
• LOG S: -0.16
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8