2,3-dimethoxy-N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 595512
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: c1(C(=O)NCC2CN(CC#Cc3ccccc3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)CC#Cc1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-28-22-14-6-13-21(23(22)29-2)24(27)25-17-20-12-8-16-26(18-20)15-7-11-19-9-4-3-5-10-19/h3-6,9-10,13-14,20H,8,12,15-18H2,1-2H3,(H,25,27)
• InChIKey: ZYNMNFWMLBGONJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2,3-dimethoxy-N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}benzamide
• Synonyms: 2,3-dimethoxy-N-{[1-(3-phenyl-2-propyn-1-yl)-3-piperidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.82118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2979409
• LogD (pH = 7.4): 2.997278
• Log P: 3.4595003
• Molar Refractivity: 113.3743 cm^3
• Polarizability: 44.06012 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.88
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6