1-(carbamoylmethyl)-N-[2-(2-ethoxyphenyl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 520415
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C1(C(=O)NCCc2c(OCC)cccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: CCOc1ccccc1CCNC(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C18H27N3O3/c1-2-24-16-8-4-3-6-14(16)9-10-20-18(23)15-7-5-11-21(12-15)13-17(19)22/h3-4,6,8,15H,2,5,7,9-13H2,1H3,(H2,19,22)(H,20,23)
• InChIKey: NOTKPMJBVHSDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[2-(2-ethoxyphenyl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[2-(2-ethoxyphenyl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[2-(2-ethoxyphenyl)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.562346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.377575
• LogD (pH = 7.4): 0.30037576
• Log P: 0.71923274
• Molar Refractivity: 93.4211 cm^3
• Polarizability: 36.32054 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -2.98
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8