1-(1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine

• ChemBase ID: 546073
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)OC)CCC2)oc2c(c1)cccc2
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H22N2O3/c1-25-18-10-8-16(9-11-18)22-17-6-4-12-23(14-17)21(24)20-13-15-5-2-3-7-19(15)26-20/h2-3,5,7-11,13,17,22H,4,6,12,14H2,1H3
• InChIKey: IUSMPYQORIFQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine
• Synonyms: 1-(1-benzofuran-2-ylcarbonyl)-N-(4-methoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5692732
• LogD (pH = 7.4): 2.9256294
• Log P: 2.932755
• Molar Refractivity: 101.6056 cm^3
• Polarizability: 39.27996 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -5.15
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 3