2-(3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase ID: 733310
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H25N3O3/c21-20(24)15-26-18-6-1-4-16(10-18)12-23-9-3-7-19(13-23)25-14-17-5-2-8-22-11-17/h1-2,4-6,8,10-11,19H,3,7,9,12-15H2,(H2,21,24)
• InChIKey: GABJRDKXMFQCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC Traditional name: 2-(3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenoxy)acetamide
• Synonyms: 2-(3-{[3-(3-pyridinylmethoxy)-1-piperidinyl]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3604109
• LogD (pH = 7.4): 0.44758686
• Log P: 1.3534018
• Molar Refractivity: 99.6811 cm^3
• Polarizability: 38.96311 Å^3
• Polar Surface Area: 77.68 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: 1.02
• LOG S: -1.36
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 8