1-(carbamoylmethyl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 683962
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C(=O)(N(CC(c1cc(O)ccc1)O)CC)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)CC(=O)N)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C18H27N3O4/c1-2-21(11-16(23)14-4-3-5-15(22)10-14)18(25)13-6-8-20(9-7-13)12-17(19)24/h3-5,10,13,16,22-23H,2,6-9,11-12H2,1H3,(H2,19,24)
• InChIKey: DRTITFSULLGAKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -2.0085983
• LogD (pH = 7.4): -0.5066816
• Log P: -0.27788886
• Molar Refractivity: 95.197 cm^3
• Polarizability: 36.88438 Å^3
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.364795
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 3
• Log P: -0.14
• LOG S: -2.36
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5