2-{4-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]phenoxy}acetamide

• ChemBase ID: 492298
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: N1(C(=O)c2ccc(OCC(=O)N)cc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C18H26N2O5/c1-24-10-8-18(13-21)7-2-9-20(12-18)17(23)14-3-5-15(6-4-14)25-11-16(19)22/h3-6,21H,2,7-13H2,1H3,(H2,19,22)
• InChIKey: KCFLOTDCUAISRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{4-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]phenoxy}acetamide
• Synonyms: 2-(4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]carbonyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 35.93856 Å^3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.663395
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2518074
• LogD (pH = 7.4): -0.25180712
• Log P: -0.25180712
• Molar Refractivity: 93.3671 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -2.57