N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-[(dimethylamino)methyl]furan-2-carboxamide

• ChemBase ID: 433384
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)NC2CN(C3Cc4c(C3)cccc4)CCC2)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H29N3O2/c1-24(2)15-20-9-10-21(27-20)22(26)23-18-8-5-11-25(14-18)19-12-16-6-3-4-7-17(16)13-19/h3-4,6-7,9-10,18-19H,5,8,11-15H2,1-2H3,(H,23,26)
• InChIKey: RISZFJDJPHIZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-[(dimethylamino)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-[(dimethylamino)methyl]furan-2-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-5-[(dimethylamino)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1826062
• LogD (pH = 7.4): 1.2482114
• Log P: 2.5662057
• Molar Refractivity: 108.4219 cm^3
• Polarizability: 41.319237 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -3.65
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 4