5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 555947
• Molecular Formular: C27H32N4O2S
• Molecular Mass: 476.63358
• Monoisotopic Mass: 476.22459728
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sc3c(c2)cccc3)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C27H32N4O2S/c1-2-13-27(25(32)31(26(33)29-27)17-12-22-8-5-6-14-28-22)21-10-15-30(16-11-21)19-23-18-20-7-3-4-9-24(20)34-23/h3-9,14,18,21H,2,10-13,15-17,19H2,1H3,(H,29,33)
• InChIKey: YVMUQUPYUTXUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.168711
• LogD (pH = 7.4): 2.7885807
• Log P: 4.430898
• Molar Refractivity: 134.1652 cm^3
• Polarizability: 53.456657 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -6.38
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6