1-(2-{[3-(4-hydroxyphenyl)phenyl]formamido}ethyl)piperidine-3-carboxamide

• ChemBase ID: 324392
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C1(C(=O)N)CN(CCNC(=O)c2cc(c3ccc(cc3)O)ccc2)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C21H25N3O3/c22-20(26)18-5-2-11-24(14-18)12-10-23-21(27)17-4-1-3-16(13-17)15-6-8-19(25)9-7-15/h1,3-4,6-9,13,18,25H,2,5,10-12,14H2,(H2,22,26)(H,23,27)
• InChIKey: IIRKCGMXMOPSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[3-(4-hydroxyphenyl)phenyl]formamido}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-{[3-(4-hydroxyphenyl)phenyl]formamido}ethyl)piperidine-3-carboxamide
• Synonyms: 1-(2-{[(4'-hydroxybiphenyl-3-yl)carbonyl]amino}ethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.871978
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8322573
• LogD (pH = 7.4): 0.94020295
• Log P: 1.708375
• Molar Refractivity: 105.2194 cm^3
• Polarizability: 41.44687 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.8
• LOG S: -1.98
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 6