3-ethyl-2-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 341807
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H22N4O2/c1-2-15-16-6-3-4-7-17(16)23-18(15)19(25)24-12-8-14(9-13-24)26-20-21-10-5-11-22-20/h3-7,10-11,14,23H,2,8-9,12-13H2,1H3
• InChIKey: DLLNGTRVHBXFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3-ethyl-2-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1H-indole
• Synonyms: 3-ethyl-2-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.403688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.655468
• LogD (pH = 7.4): 2.6554778
• Log P: 2.6554782
• Molar Refractivity: 100.1305 cm^3
• Polarizability: 38.94413 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -3.92
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4