1-({[(5-chloro-2-methoxyphenyl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase ID: 342436
• Molecular Formular: C17H24ClN3O3
• Molecular Mass: 353.84376
• Monoisotopic Mass: 353.15061932
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OC)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)CN1CCC(CC1)C(=O)N)C)Cl
• InChI: InChI=1S/C17H24ClN3O3/c1-20(10-13-9-14(18)3-4-15(13)24-2)16(22)11-21-7-5-12(6-8-21)17(19)23/h3-4,9,12H,5-8,10-11H2,1-2H3,(H2,19,23)
• InChIKey: DLGZEVMIEDYGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[(5-chloro-2-methoxyphenyl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({[(5-chloro-2-methoxyphenyl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide
• Synonyms: 1-{2-[(5-chloro-2-methoxybenzyl)(methyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.283354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2642834
• LogD (pH = 7.4): 0.38069314
• Log P: 0.74557686
• Molar Refractivity: 93.773 cm^3
• Polarizability: 36.368896 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.33
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6