3-(1H-indol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 614578
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c26-22(10-9-18-14-24-21-8-2-1-7-20(18)21)25-12-4-6-19(15-25)27-16-17-5-3-11-23-13-17/h1-3,5,7-8,11,13-14,19,24H,4,6,9-10,12,15-16H2
• InChIKey: SFRBAKCASWUSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-indol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• Synonyms: 3-{3-oxo-3-[3-(3-pyridinylmethoxy)-1-piperidinyl]propyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Log P: 2.720124
• Molar Refractivity: 105.3791 cm^3
• Polarizability: 41.983875 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.165247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6599755
• LogD (pH = 7.4): 2.7192986

供应商提供(Chembridge)

• Log P: 2.54
• LOG S: -2.72
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1