N-[3-(2-methoxyphenyl)propyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 826657
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2c(OC)cccc2)C1)CCc1ncccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C23H29N3O3/c1-29-21-10-3-2-7-18(21)8-6-15-25-23(28)19-11-12-22(27)26(17-19)16-13-20-9-4-5-14-24-20/h2-5,7,9-10,14,19H,6,8,11-13,15-17H2,1H3,(H,25,28)
• InChIKey: HDJPUNIOXPXBCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methoxyphenyl)propyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-methoxyphenyl)propyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N-[3-(2-methoxyphenyl)propyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.452419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9653649
• LogD (pH = 7.4): 2.0087535
• Log P: 2.009338
• Molar Refractivity: 111.6251 cm^3
• Polarizability: 43.484623 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -4.22
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8