N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]furan-3-carboxamide

• ChemBase ID: 580660
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: c1(C(=O)N(CC2CCN(C3Cc4c(C3)cccc4)CC2)CCCN(C)C)cocc1
• Canonical SMILES: CN(CCCN(C(=O)c1cocc1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H35N3O2/c1-26(2)11-5-12-28(25(29)23-10-15-30-19-23)18-20-8-13-27(14-9-20)24-16-21-6-3-4-7-22(21)17-24/h3-4,6-7,10,15,19-20,24H,5,8-9,11-14,16-18H2,1-2H3
• InChIKey: OORKSHWEFHLLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]furan-3-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]furan-3-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.624611
• LogD (pH = 7.4): -0.92707884
• Log P: 3.0902848
• Molar Refractivity: 122.9442 cm^3
• Polarizability: 46.84841 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.07
• LOG S: -2.77
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 7