N-[4-(4-{[2-(1H-indol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide

• ChemBase ID: 384701
• Molecular Formular: C29H32N4O2
• Molecular Mass: 468.58998
• Monoisotopic Mass: 468.25252628
• SMILES: n1(ccc2c1cccc2)CCNC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCn1ccc2c1cccc2)COc1ccccc1
• InChI: InChI=1S/C29H32N4O2/c34-29(22-35-27-7-2-1-3-8-27)31-25-10-12-26(13-11-25)32-19-15-24(16-20-32)30-17-21-33-18-14-23-6-4-5-9-28(23)33/h1-14,18,24,30H,15-17,19-22H2,(H,31,34)
• InChIKey: AESZWFVSAHAUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[2-(1H-indol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[4-(4-{[2-(indol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• Synonyms: N-[4-(4-{[2-(1H-indol-1-yl)ethyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.790194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3722582
• LogD (pH = 7.4): 1.9568857
• Log P: 4.603821
• Molar Refractivity: 141.5403 cm^3
• Polarizability: 55.074337 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.84
• LOG S: -6.92
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 9