1-cyclopentanecarbonyl-N-[1-(4-hydroxyphenyl)propyl]piperidine-4-carboxamide

• ChemBase ID: 398945
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NC(c2ccc(cc2)O)CC)CC1
• Canonical SMILES: CCC(c1ccc(cc1)O)NC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-2-19(15-7-9-18(24)10-8-15)22-20(25)16-11-13-23(14-12-16)21(26)17-5-3-4-6-17/h7-10,16-17,19,24H,2-6,11-14H2,1H3,(H,22,25)
• InChIKey: YNSUZFTYHBMEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-N-[1-(4-hydroxyphenyl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopentanecarbonyl-N-[1-(4-hydroxyphenyl)propyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclopentylcarbonyl)-N-[1-(4-hydroxyphenyl)propyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.485474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.935801
• LogD (pH = 7.4): 2.9323149
• Log P: 2.9358466
• Molar Refractivity: 101.4976 cm^3
• Polarizability: 39.512344 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.27
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5