N-[2-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxy)propyl]furan-2-carboxamide

• ChemBase ID: 544673
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C(=O)(c1occc1)NCC(Oc1cc(CN(C2CCN(CC2)C)C)ccc1)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OC(CNC(=O)c1ccco1)C)C
• InChI: InChI=1S/C22H31N3O3/c1-17(15-23-22(26)21-8-5-13-27-21)28-20-7-4-6-18(14-20)16-25(3)19-9-11-24(2)12-10-19/h4-8,13-14,17,19H,9-12,15-16H2,1-3H3,(H,23,26)
• InChIKey: GQBIPCKZJKVBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxy)propyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxy)propyl]furan-2-carboxamide
• Synonyms: N-[2-(3-{[methyl(1-methyl-4-piperidinyl)amino]methyl}phenoxy)propyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8665464
• LogD (pH = 7.4): -0.36665902
• Log P: 2.1366363
• Molar Refractivity: 111.3888 cm^3
• Polarizability: 42.879684 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -2.72
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 8