3-(3,4-dimethoxybenzoyl)-1-(3-phenylprop-2-yn-1-yl)piperidine

• ChemBase ID: 666465
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: C(=O)(C1CN(CC#Cc2ccccc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)CC#Cc1ccccc1
• InChI: InChI=1S/C23H25NO3/c1-26-21-13-12-19(16-22(21)27-2)23(25)20-11-7-15-24(17-20)14-6-10-18-8-4-3-5-9-18/h3-5,8-9,12-13,16,20H,7,11,14-15,17H2,1-2H3
• InChIKey: OUYIWMCNHRBWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-1-(3-phenylprop-2-yn-1-yl)piperidine
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-1-(3-phenylprop-2-yn-1-yl)piperidine
• Synonyms: (3,4-dimethoxyphenyl)[1-(3-phenyl-2-propyn-1-yl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.532757
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4550195
• LogD (pH = 7.4): 3.8814085
• Log P: 4.0564013
• Molar Refractivity: 105.204 cm^3
• Polarizability: 41.283283 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.88
• LOG S: -4.08
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5