[3-(2-methoxyethyl)-1-(trimethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 728952
• Molecular Formular: C16H27N3O3
• Molecular Mass: 309.40388
• Monoisotopic Mass: 309.20524174
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)c(nn(c1C)C)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C16H27N3O3/c1-12-14(13(2)18(3)17-12)15(21)19-8-5-6-16(10-19,11-20)7-9-22-4/h20H,5-11H2,1-4H3
• InChIKey: YASXRVFHQARHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0068716905
• LogD (pH = 7.4): -0.0063911453
• Log P: -0.0063850055
• Molar Refractivity: 97.6417 cm^3
• Polarizability: 32.453773 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.45
• LOG S: -2.38
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5