5-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-2-methylphenol

• ChemBase ID: 640520
• Molecular Formular: C19H30N2O4
• Molecular Mass: 350.4525
• Monoisotopic Mass: 350.22055745
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1ccc(c(c1)O)C)C
• InChI: InChI=1S/C19H30N2O4/c1-14-4-5-17(9-18(14)23)19(24)21-11-15(8-16(12-21)13-22)10-20(2)6-7-25-3/h4-5,9,15-16,22-23H,6-8,10-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: QOEJKEHIZDQYCZ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-2-methylphenol
• IUPAC Traditional name: 5-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-2-methylphenol
• Synonyms: 5-[((3S*,5R*)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl)carbonyl]-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.900223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3510435
• LogD (pH = 7.4): -0.8605326
• Log P: 0.32263494
• Molar Refractivity: 99.4672 cm^3
• Polarizability: 37.9065 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.92
• LOG S: -1.57
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 7