3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-(1-benzylpyrrolidin-3-yl)propanamide

• ChemBase ID: 337433
• Molecular Formular: C28H35N3O2
• Molecular Mass: 445.5964
• Monoisotopic Mass: 445.27292738
• SMILES: c1(oc2c(c1)cccc2)CN1CCC(CCC(=O)NC2CN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C28H35N3O2/c32-28(29-25-14-17-31(20-25)19-23-6-2-1-3-7-23)11-10-22-12-15-30(16-13-22)21-26-18-24-8-4-5-9-27(24)33-26/h1-9,18,22,25H,10-17,19-21H2,(H,29,32)
• InChIKey: WPKDDBGLLIRLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1646395
• LogD (pH = 7.4): 1.1229047
• Log P: 3.808101
• Molar Refractivity: 132.7945 cm^3
• Polarizability: 52.93291 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.84
• LOG S: -4.36
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 8