methyl 5-(3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-5-oxopentanoate

• ChemBase ID: 363326
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)CCCC(=O)OC)CCC2)ccc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29N3O4/c1-33-25(31)13-5-12-24(30)29-14-6-9-20(17-29)26(32)27-21-10-4-8-18(15-21)23-16-19-7-2-3-11-22(19)28-23/h2-4,7-8,10-11,15-16,20,28H,5-6,9,12-14,17H2,1H3,(H,27,32)
• InChIKey: MSPIVJKHCQSOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-5-oxopentanoate
• IUPAC Traditional name: methyl 5-(3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-5-oxopentanoate
• Synonyms: methyl 5-[3-({[3-(1H-indol-2-yl)phenyl]amino}carbonyl)-1-piperidinyl]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1616976
• LogD (pH = 7.4): 3.1616976
• Log P: 3.1616979
• Molar Refractivity: 127.1281 cm^3
• Polarizability: 51.019524 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.11
• LOG S: -6.74
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 7