1-{2-[2-(2,3,6-trimethylphenoxy)acetamido]ethyl}piperidine-3-carboxamide

• ChemBase ID: 594234
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H29N3O3/c1-13-6-7-14(2)18(15(13)3)25-12-17(23)21-8-10-22-9-4-5-16(11-22)19(20)24/h6-7,16H,4-5,8-12H2,1-3H3,(H2,20,24)(H,21,23)
• InChIKey: VVGWWOLDIYSRDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(2,3,6-trimethylphenoxy)acetamido]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[2-(2,3,6-trimethylphenoxy)acetamido]ethyl}piperidine-3-carboxamide
• Synonyms: 1-(2-{[(2,3,6-trimethylphenoxy)acetyl]amino}ethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.327504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0063002
• LogD (pH = 7.4): 0.76651627
• Log P: 1.6912755
• Molar Refractivity: 98.5175 cm^3
• Polarizability: 37.934383 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -3.96
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7