3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-benzyl-N-methylpropanamide

• ChemBase ID: 760976
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: c1(oc2c(c1)cccc2)CN1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C25H30N2O2/c1-26(18-21-7-3-2-4-8-21)25(28)12-11-20-13-15-27(16-14-20)19-23-17-22-9-5-6-10-24(22)29-23/h2-10,17,20H,11-16,18-19H2,1H3
• InChIKey: HTRRHUWSFAEASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-benzyl-N-methylpropanamide
• IUPAC Traditional name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-benzyl-N-methylpropanamide
• Synonyms: 3-[1-(1-benzofuran-2-ylmethyl)-4-piperidinyl]-N-benzyl-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79387385
• LogD (pH = 7.4): 2.3087924
• Log P: 4.0649304
• Molar Refractivity: 117.1055 cm^3
• Polarizability: 46.61252 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.52
• LOG S: -4.64
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 7