3-hydroxy-1-(2-methoxyethyl)-3-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase ID: 651875
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCC(Oc2cnccc2)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H29N3O4/c1-25-13-12-22-9-3-7-19(24,18(22)23)15-21-10-5-16(6-11-21)26-17-4-2-8-20-14-17/h2,4,8,14,16,24H,3,5-7,9-13,15H2,1H3
• InChIKey: BNGKMZGTTONBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}piperidin-2-one
• Synonyms: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443637
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4111118
• LogD (pH = 7.4): -1.6847941
• Log P: -0.30026475
• Molar Refractivity: 98.1024 cm^3
• Polarizability: 38.503235 Å^3
• Polar Surface Area: 75.13 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: 0.76
• LOG S: -2.5
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 7