3-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 784808
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c26-22(11-10-17-14-24-21-9-2-1-8-20(17)21)25-13-5-7-19(15-25)27-16-18-6-3-4-12-23-18/h1-4,6,8-9,12,14,19,24H,5,7,10-11,13,15-16H2
• InChIKey: JOEYBGWYJNZARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• Synonyms: 3-{3-oxo-3-[3-(2-pyridinylmethoxy)-1-piperidinyl]propyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.165247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7934563
• LogD (pH = 7.4): 2.8014925
• Log P: 2.801596
• Molar Refractivity: 104.8569 cm^3
• Polarizability: 41.98503 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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