5-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase ID: 339580
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c[nH]c3c2cccc3)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H34N4O3/c1-2-11-25(23(30)29(24(31)27-25)17-20-6-5-14-32-20)19-9-12-28(13-10-19)16-18-15-26-22-8-4-3-7-21(18)22/h3-4,7-8,15,19-20,26H,2,5-6,9-14,16-17H2,1H3,(H,27,31)
• InChIKey: XSWRQTSYYFUEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• Synonyms: 5-[1-(1H-indol-3-ylmethyl)-4-piperidinyl]-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.731031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13831244
• LogD (pH = 7.4): 1.3998957
• Log P: 3.1144998
• Molar Refractivity: 123.7493 cm^3
• Polarizability: 49.282772 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -4.87
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5