5-benzyl-5-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 763556
• Molecular Formular: C25H32N4O2S
• Molecular Mass: 452.61218
• Monoisotopic Mass: 452.22459728
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2scc(c2)CN2CCCC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)NC1(Cc1ccccc1)C1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C25H32N4O2S/c30-23-25(27-24(31)26-23,15-19-6-2-1-3-7-19)21-8-12-29(13-9-21)17-22-14-20(18-32-22)16-28-10-4-5-11-28/h1-3,6-7,14,18,21H,4-5,8-13,15-17H2,(H2,26,27,30,31)
• InChIKey: IXHJLKOJQHWZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-5-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-benzyl-5-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-benzyl-5-(1-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-4-piperidinyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.21174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4149623
• LogD (pH = 7.4): 0.9657772
• Log P: 3.0515807
• Molar Refractivity: 127.979 cm^3
• Polarizability: 49.47618 Å^3
• Polar Surface Area: 64.68 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: 2.72
• LOG S: -3.43
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7