2-{3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]phenoxy}acetamide

• ChemBase ID: 794625
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)OCC(=O)N)CC1CC1
• InChI: InChI=1S/C19H26N2O4/c20-17(23)11-25-16-4-1-3-15(9-16)18(24)21-8-2-7-19(12-21,13-22)10-14-5-6-14/h1,3-4,9,14,22H,2,5-8,10-13H2,(H2,20,23)
• InChIKey: HPAVNZFIKVYDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]phenoxy}acetamide
• Synonyms: 2-(3-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]carbonyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8096067
• LogD (pH = 7.4): 0.80960685
• Log P: 0.80960685
• Molar Refractivity: 94.0346 cm^3
• Polarizability: 36.332653 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.45
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 7