N3-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 474762
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1CN(C(=O)N)CCC1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C19H26N4O2/c1-3-16-12(2)15-9-13(6-7-17(15)22-16)10-21-18(24)14-5-4-8-23(11-14)19(20)25/h6-7,9,14,22H,3-5,8,10-11H2,1-2H3,(H2,20,25)(H,21,24)
• InChIKey: BZHUVKYNRZTKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506357
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.78801
• LogD (pH = 7.4): 1.78801
• Log P: 1.78801
• Molar Refractivity: 98.2968 cm^3
• Polarizability: 38.447475 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.62
• LOG S: -3.54
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3