methyl 3-(2-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxylate

• ChemBase ID: 523186
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: N1(C(=O)OC)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)C(=O)OC
• InChI: InChI=1S/C19H28N2O5/c1-24-16-8-7-15(17(11-16)25-2)12-20-18(22)9-6-14-5-4-10-21(13-14)19(23)26-3/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H,20,22)
• InChIKey: DEGKXEZCWIHPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxylate
• IUPAC Traditional name: methyl 3-(2-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxylate
• Synonyms: methyl 3-{3-[(2,4-dimethoxybenzyl)amino]-3-oxopropyl}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.331398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6464534
• LogD (pH = 7.4): 1.6464535
• Log P: 1.6464535
• Molar Refractivity: 97.6218 cm^3
• Polarizability: 38.03524 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -2.87
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8