N-(1-ethyl-2-methyl-1H-indol-5-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide

• ChemBase ID: 435870
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1(c(cc2c1ccc(NC(=O)N1CCC(Cc3nc(no3)C)CC1)c2)C)CC
• Canonical SMILES: CCn1c(C)cc2c1ccc(c2)NC(=O)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C21H27N5O2/c1-4-26-14(2)11-17-13-18(5-6-19(17)26)23-21(27)25-9-7-16(8-10-25)12-20-22-15(3)24-28-20/h5-6,11,13,16H,4,7-10,12H2,1-3H3,(H,23,27)
• InChIKey: QEFJVTYHEARKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-2-methyl-1H-indol-5-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(1-ethyl-2-methylindol-5-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• Synonyms: N-(1-ethyl-2-methyl-1H-indol-5-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.196827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3150823
• LogD (pH = 7.4): 3.315082
• Log P: 3.3150828
• Molar Refractivity: 111.3251 cm^3
• Polarizability: 41.771442 Å^3
• Polar Surface Area: 76.19 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: -4.15
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4