3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase ID: 372991
• Molecular Formular: C18H29N3O4
• Molecular Mass: 351.44056
• Monoisotopic Mass: 351.21580642
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(Cc1noc2c1CCCC2)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C18H29N3O4/c1-20(12-15-14-6-3-4-7-16(14)25-19-15)13-18(23)8-5-9-21(17(18)22)10-11-24-2/h23H,3-13H2,1-2H3
• InChIKey: CXZDGPIDUIIKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• Synonyms: 3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0323085
• LogD (pH = 7.4): 0.4465471
• Log P: 0.65203476
• Molar Refractivity: 95.3212 cm^3
• Polarizability: 36.415985 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.65
• LOG S: -2.32
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 7