(3R,5S)-N-[(2-methoxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide

• ChemBase ID: 602516
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: [C@@H]1(C(=O)NCc2c(OC)cccc2)C[C@H](COc2cnc(cc2)C)CNC1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@H]1CNC[C@H](C1)COc1ccc(nc1)C
• InChI: InChI=1S/C21H27N3O3/c1-15-7-8-19(13-23-15)27-14-16-9-18(11-22-10-16)21(25)24-12-17-5-3-4-6-20(17)26-2/h3-8,13,16,18,22H,9-12,14H2,1-2H3,(H,24,25)/t16-,18+/m0/s1
• InChIKey: DWUCMHPOQRDCHY-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[(2-methoxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[(2-methoxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-(2-methoxybenzyl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.116707
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1323917
• LogD (pH = 7.4): -0.7353494
• Log P: 1.2373753
• Molar Refractivity: 103.712 cm^3
• Polarizability: 40.71932 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.62
• LOG S: -3.73
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6