1-[3-(furan-2-yl)phenyl]-N-[4-(methylamino)butyl]piperidin-4-amine

• ChemBase ID: 507845
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: N1(c2cc(c3occc3)ccc2)CCC(CC1)NCCCCNC
• Canonical SMILES: CNCCCCNC1CCN(CC1)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H29N3O/c1-21-11-2-3-12-22-18-9-13-23(14-10-18)19-7-4-6-17(16-19)20-8-5-15-24-20/h4-8,15-16,18,21-22H,2-3,9-14H2,1H3
• InChIKey: IOAWJVBWMLQNCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)phenyl]-N-[4-(methylamino)butyl]piperidin-4-amine
• IUPAC Traditional name: 1-[3-(furan-2-yl)phenyl]-N-[4-(methylamino)butyl]piperidin-4-amine
• Synonyms: N-{1-[3-(2-furyl)phenyl]piperidin-4-yl}-N'-methylbutane-1,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8325992
• LogD (pH = 7.4): -3.1358528
• Log P: 2.645439
• Molar Refractivity: 100.4045 cm^3
• Polarizability: 40.090916 Å^3
• Polar Surface Area: 40.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.78
• LOG S: -2.95
• Polar Surface Area: 40.44 Å^2
• Rotatable Bonds: 8