3-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]piperidine

• ChemBase ID: 553068
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: C(=O)(C1CN(Cc2ccc(cc2)OC)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H27NO4/c1-25-19-9-6-16(7-10-19)14-23-12-4-5-18(15-23)22(24)17-8-11-20(26-2)21(13-17)27-3/h6-11,13,18H,4-5,12,14-15H2,1-3H3
• InChIKey: VYVUVOBTZHOSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]piperidine
• Synonyms: (3,4-dimethoxyphenyl)[1-(4-methoxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.540422
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.029234
• LogD (pH = 7.4): 2.7835367
• Log P: 3.424886
• Molar Refractivity: 106.0353 cm^3
• Polarizability: 41.21284 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.95
• LOG S: -2.74
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4