methyl 2-(3-{[3-(phenylamino)piperidin-1-yl]methyl}-1H-indol-1-yl)acetate

• ChemBase ID: 768803
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: n1(cc(c2c1cccc2)CN1CC(Nc2ccccc2)CCC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CN1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-28-23(27)17-26-15-18(21-11-5-6-12-22(21)26)14-25-13-7-10-20(16-25)24-19-8-3-2-4-9-19/h2-6,8-9,11-12,15,20,24H,7,10,13-14,16-17H2,1H3
• InChIKey: LAGZHUNVFSESBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-{[3-(phenylamino)piperidin-1-yl]methyl}-1H-indol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-{[3-(phenylamino)piperidin-1-yl]methyl}indol-1-yl)acetate
• Synonyms: methyl {3-[(3-anilino-1-piperidinyl)methyl]-1H-indol-1-yl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24794698
• LogD (pH = 7.4): 1.6187716
• Log P: 3.6010215
• Molar Refractivity: 112.9316 cm^3
• Polarizability: 44.437634 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.41
• LOG S: -5.23
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6