methyl 1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate

• ChemBase ID: 472767
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C19H23NO4/c1-11-5-6-15-13(3)17(24-16(15)12(11)2)18(21)20-9-7-14(8-10-20)19(22)23-4/h5-6,14H,7-10H2,1-4H3
• InChIKey: KEOBNXGBHPBAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate
• Synonyms: methyl 1-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Log P: 3.1096315
• Molar Refractivity: 91.923 cm^3
• Polarizability: 35.764683 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1096315
• LogD (pH = 7.4): 3.1096315

供应商提供(Chembridge)

• Log P: 2.67
• LOG S: -4.85
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0