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

• ChemBase ID: 835115
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(C(=O)NC2CN(CCc3ccccc3)CCC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O/c26-22(20-15-23-21-11-5-4-10-19(20)21)24-18-9-6-13-25(16-18)14-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,15,18,23H,6,9,12-14,16H2,(H,24,26)
• InChIKey: SIPLNEDCLKKOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.409625
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7821576
• LogD (pH = 7.4): 2.5361784
• Log P: 3.6436675
• Molar Refractivity: 105.7175 cm^3
• Polarizability: 41.638046 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: 4.05
• LOG S: -5.22
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5