2-[2-(4-hydroxyphenyl)ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 679405
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H25N3O2/c26-20-9-5-16(6-10-20)4-8-19-3-1-2-14-25(19)22(27)24-18-7-11-21-17(15-18)12-13-23-21/h5-7,9-13,15,19,23,26H,1-4,8,14H2,(H,24,27)
• InChIKey: ZDNOGSGGHUGNFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-hydroxyphenyl)ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 2-[2-(4-hydroxyphenyl)ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide
• Synonyms: 2-[2-(4-hydroxyphenyl)ethyl]-N-1H-indol-5-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505509
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 4.487753
• LogD (pH = 7.4): 4.4844227
• Log P: 4.487796
• Molar Refractivity: 108.2393 cm^3
• Polarizability: 42.08351 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.61
• LOG S: -4.35
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 4