2-({4-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-1H-indole

• ChemBase ID: 743892
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c1(nnn(c1)C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cc2c([nH]1)cccc2)N1CCOCC1
• InChI: InChI=1S/C21H26N6O2/c28-21(26-9-11-29-12-10-26)20-15-27(24-23-20)18-5-7-25(8-6-18)14-17-13-16-3-1-2-4-19(16)22-17/h1-4,13,15,18,22H,5-12,14H2
• InChIKey: GWELKYLUDIYNTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 2-({4-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-1H-indole
• Synonyms: 2-({4-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.41314
• LogD (pH = 7.4): 0.3606453
• Log P: 1.2556146
• Molar Refractivity: 121.9204 cm^3
• Polarizability: 42.9911 Å^3
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -3.65
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 4