5-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 407588
• Molecular Formular: C23H29ClN4O2S
• Molecular Mass: 461.01996
• Monoisotopic Mass: 460.16997487
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(Cl)ccc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H29ClN4O2S/c1-3-23(18-7-10-27(11-8-18)14-17-5-4-6-19(24)13-17)21(29)28(22(30)26-23)12-9-20-16(2)25-15-31-20/h4-6,13,15,18H,3,7-12,14H2,1-2H3,(H,26,30)
• InChIKey: IRDXNCLGJHAZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-[1-(3-chlorobenzyl)-4-piperidinyl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.059248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2529109
• LogD (pH = 7.4): 3.013775
• Log P: 3.6923616
• Molar Refractivity: 123.6739 cm^3
• Polarizability: 47.773216 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -5.53
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6