3-(3-methoxybenzoyl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine

• ChemBase ID: 739213
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: c1(c(c(CN2CC(C(=O)c3cc(OC)ccc3)CCC2)ccc1OC)OC)OC
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C23H29NO5/c1-26-19-9-5-7-16(13-19)21(25)17-8-6-12-24(14-17)15-18-10-11-20(27-2)23(29-4)22(18)28-3/h5,7,9-11,13,17H,6,8,12,14-15H2,1-4H3
• InChIKey: MEMSFACSOBVKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxybenzoyl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(3-methoxybenzoyl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• Synonyms: (3-methoxyphenyl)[1-(2,3,4-trimethoxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349636
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5012999
• LogD (pH = 7.4): 3.0279405
• Log P: 3.2672148
• Molar Refractivity: 112.4985 cm^3
• Polarizability: 43.73354 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.65
• LOG S: -2.56
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4