1-[(2,5-dimethoxyphenyl)methyl]-3-(3-methoxybenzoyl)piperidine

• ChemBase ID: 610095
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: c1(CN2CC(C(=O)c3cc(OC)ccc3)CCC2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C22H27NO4/c1-25-19-8-4-6-16(12-19)22(24)17-7-5-11-23(14-17)15-18-13-20(26-2)9-10-21(18)27-3/h4,6,8-10,12-13,17H,5,7,11,14-15H2,1-3H3
• InChIKey: MTAUFLPPZMGAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,5-dimethoxyphenyl)methyl]-3-(3-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-[(2,5-dimethoxyphenyl)methyl]-3-(3-methoxybenzoyl)piperidine
• Synonyms: [1-(2,5-dimethoxybenzyl)-3-piperidinyl](3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349636
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.436503
• LogD (pH = 7.4): 3.0725822
• Log P: 3.424886
• Molar Refractivity: 106.0353 cm^3
• Polarizability: 41.210796 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: 4.36
• LOG S: -2.73
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4