3-(but-2-yn-1-yl)-5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase ID: 684768
• Molecular Formular: C30H34N4O2
• Molecular Mass: 482.61656
• Monoisotopic Mass: 482.26817635
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C30H34N4O2/c1-2-3-18-34-28(35)30(32-29(34)36,17-9-12-23-10-5-4-6-11-23)25-15-19-33(20-16-25)22-26-21-24-13-7-8-14-27(24)31-26/h4-8,10-11,13-14,21,25,31H,9,12,15-20,22H2,1H3,(H,32,36)
• InChIKey: UFZIGESBCAFMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• Synonyms: 3-(2-butyn-1-yl)-5-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-5-(3-phenylpropyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.684431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4915075
• LogD (pH = 7.4): 4.2592235
• Log P: 5.2587976
• Molar Refractivity: 143.1491 cm^3
• Polarizability: 55.929153 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.51
• LOG S: -6.45
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 9