N-[1-(2-phenylethyl)piperidin-3-yl]-1H-indole-5-carboxamide

• ChemBase ID: 705621
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: C(=O)(c1cc2c([nH]cc2)cc1)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O/c26-22(19-8-9-21-18(15-19)10-12-23-21)24-20-7-4-13-25(16-20)14-11-17-5-2-1-3-6-17/h1-3,5-6,8-10,12,15,20,23H,4,7,11,13-14,16H2,(H,24,26)
• InChIKey: SEMHWYOFXORJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]-1H-indole-5-carboxamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]-1H-indole-5-carboxamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.006848
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9273377
• LogD (pH = 7.4): 2.6991801
• Log P: 3.6436675
• Molar Refractivity: 105.7175 cm^3
• Polarizability: 41.630524 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.99
• LOG S: -4.78
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5