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

• ChemBase ID: 492802
• Molecular Formular: C27H39N5O2
• Molecular Mass: 465.63086
• Monoisotopic Mass: 465.31037551
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H39N5O2/c1-3-13-27(25(33)32(26(34)29-27)17-12-23-8-6-14-30(23)2)21-10-15-31(16-11-21)19-22-18-20-7-4-5-9-24(20)28-22/h4-5,7,9,18,21,23,28H,3,6,8,10-17,19H2,1-2H3,(H,29,34)
• InChIKey: KRMAJSRADMGBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• Synonyms: 5-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.876891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7999403
• LogD (pH = 7.4): 0.5686478
• Log P: 3.1600807
• Molar Refractivity: 135.4678 cm^3
• Polarizability: 53.813828 Å^3
• Polar Surface Area: 71.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -4.47
• Polar Surface Area: 71.68 Å^2
• Rotatable Bonds: 6