N-[3-(1H-indol-2-yl)phenyl]-1-(oxolan-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 338951
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CCN(CC3COCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)CC1COCC1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H29N3O2/c29-25(19-8-11-28(12-9-19)16-18-10-13-30-17-18)26-22-6-3-5-20(14-22)24-15-21-4-1-2-7-23(21)27-24/h1-7,14-15,18-19,27H,8-13,16-17H2,(H,26,29)
• InChIKey: YMYATWKGFNDVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-(oxolan-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-(oxolan-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-(tetrahydro-3-furanylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810978
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0441595
• LogD (pH = 7.4): 1.081796
• Log P: 3.3823454
• Molar Refractivity: 121.3412 cm^3
• Polarizability: 48.76891 Å^3
• Polar Surface Area: 57.36 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: 2.96
• LOG S: -5.38
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5