{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase ID: 849871
• Molecular Formular: C15H27N3O2
• Molecular Mass: 281.39378
• Monoisotopic Mass: 281.21032712
• SMILES: c1(c([nH]nc1C)C)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H27N3O2/c1-12-14(13(2)17-16-12)9-18-7-4-5-15(10-18,11-19)6-8-20-3/h19H,4-11H2,1-3H3,(H,16,17)
• InChIKey: MGPXUYFXPWUBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• Synonyms: [1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.756157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4272826
• LogD (pH = 7.4): -0.6915356
• Log P: 0.5133433
• Molar Refractivity: 82.0966 cm^3
• Polarizability: 31.183504 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -0.76
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6