1'-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase ID: 317214
• Molecular Formular: C23H26N4
• Molecular Mass: 358.47934
• Monoisotopic Mass: 358.21574685
• SMILES: N1c2c(C3(C1)CCN(Cc1ccc(Cn4nccc4)cc1)CC3)cccc2
• Canonical SMILES: c1ccc2c(c1)C1(CCN(CC1)Cc1ccc(cc1)Cn1cccn1)CN2
• InChI: InChI=1S/C23H26N4/c1-2-5-22-21(4-1)23(18-24-22)10-14-26(15-11-23)16-19-6-8-20(9-7-19)17-27-13-3-12-25-27/h1-9,12-13,24H,10-11,14-18H2
• InChIKey: GIRGZUCDNSTEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]
• IUPAC Traditional name: 1'-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]
• Synonyms: 1'-[4-(1H-pyrazol-1-ylmethyl)benzyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35291937
• LogD (pH = 7.4): 2.1076362
• Log P: 3.3487961
• Molar Refractivity: 123.0846 cm^3
• Polarizability: 42.13675 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.58
• LOG S: -3.01
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4