1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 512708
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ncccc2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C22H27N3O3/c1-24(16-19-5-3-4-13-23-19)22(27)18-8-11-21(26)25(15-18)14-12-17-6-9-20(28-2)10-7-17/h3-7,9-10,13,18H,8,11-12,14-16H2,1-2H3
• InChIKey: KZPSWCSZZABLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxo-N-(2-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.533733
• LogD (pH = 7.4): 1.5512048
• Log P: 1.5514326
• Molar Refractivity: 107.2214 cm^3
• Polarizability: 41.642033 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -2.35
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6