ethyl 4-[3-(4-hydroxyphenyl)benzamido]piperidine-1-carboxylate

• ChemBase ID: 525229
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1(C(=O)OCC)CCC(NC(=O)c2cc(c3ccc(cc3)O)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C21H24N2O4/c1-2-27-21(26)23-12-10-18(11-13-23)22-20(25)17-5-3-4-16(14-17)15-6-8-19(24)9-7-15/h3-9,14,18,24H,2,10-13H2,1H3,(H,22,25)
• InChIKey: VCQQJSPGPSINMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6210027
• LogD (pH = 7.4): 2.619534
• Log P: 2.6210217
• Molar Refractivity: 103.2447 cm^3
• Polarizability: 40.60686 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -3.42
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5