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

• ChemBase ID: 483045
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(CCC(C(=O)NCC(c2cc(O)ccc2)O)CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCC(c1cccc(c1)O)O
• InChI: InChI=1S/C20H30N2O3/c23-18-8-4-5-16(13-18)19(24)14-21-20(25)15-9-11-22(12-10-15)17-6-2-1-3-7-17/h4-5,8,13,15,17,19,23-24H,1-3,6-7,9-12,14H2,(H,21,25)
• InChIKey: UPLSVQWXSHVUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.289665
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.192233
• LogD (pH = 7.4): -0.3057276
• Log P: 1.275442
• Molar Refractivity: 98.6591 cm^3
• Polarizability: 38.60487 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.11
• LOG S: -2.95
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5