1-({[2-(2-methyl-1H-indol-1-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase ID: 636623
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C19H26N4O2/c1-14-12-16-4-2-3-5-17(16)23(14)11-8-21-18(24)13-22-9-6-15(7-10-22)19(20)25/h2-5,12,15H,6-11,13H2,1H3,(H2,20,25)(H,21,24)
• InChIKey: FOBOQEJLZOLDDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[2-(2-methyl-1H-indol-1-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({[2-(2-methylindol-1-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• Synonyms: 1-(2-{[2-(2-methyl-1H-indol-1-yl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.629676
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2527375
• LogD (pH = 7.4): 0.35651198
• Log P: 0.6747745
• Molar Refractivity: 98.2176 cm^3
• Polarizability: 38.924366 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -3.13
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 6