N-[2-(3,5-dimethoxyphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase ID: 830682
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: C1(C(=O)NCCc2cc(cc(c2)OC)OC)(CCN(CC1)C)O
• Canonical SMILES: COc1cc(CCNC(=O)C2(O)CCN(CC2)C)cc(c1)OC
• InChI: InChI=1S/C17H26N2O4/c1-19-8-5-17(21,6-9-19)16(20)18-7-4-13-10-14(22-2)12-15(11-13)23-3/h10-12,21H,4-9H2,1-3H3,(H,18,20)
• InChIKey: AXOPQIVXSUCNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethoxyphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethoxyphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• Synonyms: N-[2-(3,5-dimethoxyphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4397776
• LogD (pH = 7.4): -0.6721717
• Log P: 0.32888475
• Molar Refractivity: 88.8497 cm^3
• Polarizability: 34.57376 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.31
• LOG S: -3.13
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6