(2E)-1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(furan-2-yl)prop-2-en-1-one

• ChemBase ID: 530039
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(=O)/C=C/c2occc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)/C=C/c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-21(15-17-7-3-2-4-8-17)18-9-5-13-22(16-18)20(23)12-11-19-10-6-14-24-19/h2-4,6-8,10-12,14,18H,5,9,13,15-16H2,1H3/b12-11+
• InChIKey: TWBXPIXRADJWOE-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(furan-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(furan-2-yl)prop-2-en-1-one
• Synonyms: N-benzyl-1-[(2E)-3-(2-furyl)-2-propenoyl]-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.0089578815
• LogD (pH = 7.4): 1.6833329
• Log P: 3.0454247
• Molar Refractivity: 96.9093 cm^3
• Polarizability: 37.04693 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.75
• LOG S: -3.0
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5