3-[3-({[1-(3-cyanopyridin-2-yl)piperidin-4-yl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 623038
• Molecular Formular: C23H26N6O
• Molecular Mass: 402.49214
• Monoisotopic Mass: 402.21680948
• SMILES: n1(cc(c2c1cccc2)CNC1CCN(c2c(C#N)cccn2)CC1)CCC(=O)N
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NCc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C23H26N6O/c24-14-17-4-3-10-26-23(17)28-11-7-19(8-12-28)27-15-18-16-29(13-9-22(25)30)21-6-2-1-5-20(18)21/h1-6,10,16,19,27H,7-9,11-13,15H2,(H2,25,30)
• InChIKey: NZNHWPFQQLDWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[1-(3-cyanopyridin-2-yl)piperidin-4-yl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[1-(3-cyanopyridin-2-yl)piperidin-4-yl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[1-(3-cyanopyridin-2-yl)piperidin-4-yl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.424824
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3019838
• LogD (pH = 7.4): -0.53062475
• Log P: 1.9128938
• Molar Refractivity: 117.7232 cm^3
• Polarizability: 45.78691 Å^3
• Polar Surface Area: 99.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.87
• Polar Surface Area: 99.97 Å^2
• Rotatable Bonds: 7