3-(3,4-dimethoxybenzoyl)-1-[(2-ethoxyphenyl)methyl]piperidine

• ChemBase ID: 412627
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: C(=O)(C1CN(Cc2c(OCC)cccc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H29NO4/c1-4-28-20-10-6-5-8-18(20)15-24-13-7-9-19(16-24)23(25)17-11-12-21(26-2)22(14-17)27-3/h5-6,8,10-12,14,19H,4,7,9,13,15-16H2,1-3H3
• InChIKey: ROQRONMEBGLGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-1-[(2-ethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-1-[(2-ethoxyphenyl)methyl]piperidine
• Synonyms: (3,4-dimethoxyphenyl)[1-(2-ethoxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.540401
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5763037
• LogD (pH = 7.4): 3.288588
• Log P: 3.781694
• Molar Refractivity: 110.7839 cm^3
• Polarizability: 43.055435 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.48
• LOG S: -3.37
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4