1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)-3-methoxypiperidine

• ChemBase ID: 406537
• Molecular Formular: C17H20ClNO3
• Molecular Mass: 321.7986
• Monoisotopic Mass: 321.11317119
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1oc2c(c1C)cc(cc2Cl)C
• InChI: InChI=1S/C17H20ClNO3/c1-10-7-13-11(2)15(22-16(13)14(18)8-10)17(20)19-6-4-5-12(9-19)21-3/h7-8,12H,4-6,9H2,1-3H3
• InChIKey: QSOIRNYBBCSOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)-3-methoxypiperidine
• IUPAC Traditional name: 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)-3-methoxypiperidine
• Synonyms: 1-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-3-methoxypiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3998392
• LogD (pH = 7.4): 3.3998392
• Log P: 3.3998392
• Molar Refractivity: 86.7903 cm^3
• Polarizability: 33.98791 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.68
• LOG S: -4.34
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 1