methyl 3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]benzoate

• ChemBase ID: 564967
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCC(CC1)Oc1ccccc1OC
• InChI: InChI=1S/C21H23NO5/c1-25-18-8-3-4-9-19(18)27-17-10-12-22(13-11-17)20(23)15-6-5-7-16(14-15)21(24)26-2/h3-9,14,17H,10-13H2,1-2H3
• InChIKey: DZMIAGKKUINCIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]benzoate
• IUPAC Traditional name: methyl 3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]benzoate
• Synonyms: methyl 3-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.769255
• LogD (pH = 7.4): 2.7692552
• Log P: 2.7692552
• Molar Refractivity: 101.4025 cm^3
• Polarizability: 38.86305 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -4.2
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6