1-(2-methoxybenzoyl)-4-[6-(methoxymethyl)pyridine-2-carbonyl]piperazine

• ChemBase ID: 640004
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)c2nc(COC)ccc2)CC1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCN(CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C20H23N3O4/c1-26-14-15-6-5-8-17(21-15)20(25)23-12-10-22(11-13-23)19(24)16-7-3-4-9-18(16)27-2/h3-9H,10-14H2,1-2H3
• InChIKey: TVQUJGYIDKQLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxybenzoyl)-4-[6-(methoxymethyl)pyridine-2-carbonyl]piperazine
• IUPAC Traditional name: 1-(2-methoxybenzoyl)-4-[6-(methoxymethyl)pyridine-2-carbonyl]piperazine
• Synonyms: 1-(2-methoxybenzoyl)-4-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.167181
• LogD (pH = 7.4): 1.1671818
• Log P: 1.1671818
• Molar Refractivity: 100.9008 cm^3
• Polarizability: 38.25267 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.43
• LOG S: -2.84
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5