N-({1-[(4-ethylphenyl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide

• ChemBase ID: 531036
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: c1(C(=O)NCC2CN(Cc3ccc(cc3)CC)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C24H32N2O3/c1-4-18-10-12-19(13-11-18)16-26-14-6-7-20(17-26)15-25-24(27)21-8-5-9-22(28-2)23(21)29-3/h5,8-13,20H,4,6-7,14-17H2,1-3H3,(H,25,27)
• InChIKey: AUSJXNIBCMVLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4-ethylphenyl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• IUPAC Traditional name: N-({1-[(4-ethylphenyl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• Synonyms: N-{[1-(4-ethylbenzyl)-3-piperidinyl]methyl}-2,3-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7996431
• LogD (pH = 7.4): 2.4393811
• Log P: 3.9436464
• Molar Refractivity: 117.3846 cm^3
• Polarizability: 45.087524 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.16
• LOG S: -4.75
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5