N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide

• ChemBase ID: 730099
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(c(CNC(=O)C2(CNCCC2)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1(C)CCCNC1
• InChI: InChI=1S/C20H25N3O3/c1-20(10-6-11-21-14-20)19(24)23-13-15-7-5-12-22-18(15)26-17-9-4-3-8-16(17)25-2/h3-5,7-9,12,21H,6,10-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: APSBIJKKDIZFPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide
• Synonyms: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.952022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7494243
• LogD (pH = 7.4): 0.14569534
• Log P: 2.4527614
• Molar Refractivity: 99.6144 cm^3
• Polarizability: 39.01371 Å^3
• Polar Surface Area: 72.48 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: 0.41
• LOG S: -2.14
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6