3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase ID: 324067
• Molecular Formular: C27H30N4O2
• Molecular Mass: 442.5527
• Monoisotopic Mass: 442.23687622
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H30N4O2/c1-27(25(32)31(26(33)29-27)23-15-18-6-2-3-7-19(18)16-23)21-10-12-30(13-11-21)17-22-14-20-8-4-5-9-24(20)28-22/h2-9,14,21,23,28H,10-13,15-17H2,1H3,(H,29,33)
• InChIKey: QETIZIJOWULYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.736481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.95708996
• LogD (pH = 7.4): 2.7203977
• Log P: 3.7616107
• Molar Refractivity: 128.5945 cm^3
• Polarizability: 50.8354 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.55
• LOG S: -6.42
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4