N-({1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase ID: 343259
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: C(=O)(c1occc1)NCC1CN(C/C=C/c2cc(c(cc2)O)OC)CCC1
• Canonical SMILES: COc1cc(/C=C/CN2CCCC(C2)CNC(=O)c2ccco2)ccc1O
• InChI: InChI=1S/C21H26N2O4/c1-26-20-13-16(8-9-18(20)24)5-2-10-23-11-3-6-17(15-23)14-22-21(25)19-7-4-12-27-19/h2,4-5,7-9,12-13,17,24H,3,6,10-11,14-15H2,1H3,(H,22,25)/b5-2+
• InChIKey: VWJCBUUYMLPWFX-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)furan-2-carboxamide
• Synonyms: N-({1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.002764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13258398
• LogD (pH = 7.4): 1.6400174
• Log P: 2.4008358
• Molar Refractivity: 105.9696 cm^3
• Polarizability: 39.956947 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -4.0
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6