methyl 4-(3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-4-oxobutanoate

• ChemBase ID: 392100
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)CCC(=O)OC)CCC2)ccc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N3O4/c1-32-24(30)12-11-23(29)28-13-5-8-19(16-28)25(31)26-20-9-4-7-17(14-20)22-15-18-6-2-3-10-21(18)27-22/h2-4,6-7,9-10,14-15,19,27H,5,8,11-13,16H2,1H3,(H,26,31)
• InChIKey: AJGOFJMNQQAAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-4-oxobutanoate
• IUPAC Traditional name: methyl 4-(3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-4-oxobutanoate
• Synonyms: methyl 4-[3-({[3-(1H-indol-2-yl)phenyl]amino}carbonyl)-1-piperidinyl]-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.717129
• LogD (pH = 7.4): 2.717129
• Log P: 2.717129
• Molar Refractivity: 122.5271 cm^3
• Polarizability: 49.17502 Å^3
• Polar Surface Area: 91.5 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: 3.88
• LOG S: -6.41
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 6