1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 834625
• Molecular Formular: C17H30N4O3
• Molecular Mass: 338.4451
• Monoisotopic Mass: 338.23179084
• SMILES: n1(CC(=O)N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)nccc1C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)Cn1nccc1C)C
• InChI: InChI=1S/C17H30N4O3/c1-14-4-5-18-21(14)12-17(23)20-10-15(8-16(11-20)13-22)9-19(2)6-7-24-3/h4-5,15-16,22H,6-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: NTSUKGOZUJRPKY-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• Synonyms: {(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1197777
• LogD (pH = 7.4): -2.6320195
• Log P: -0.82910097
• Molar Refractivity: 105.3266 cm^3
• Polarizability: 36.178566 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.19
• LOG S: -3.08
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 8