N-[5-({4-[4-(3-methylbutyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide

• ChemBase ID: 448854
• Molecular Formular: C20H30N4O3S
• Molecular Mass: 406.5422
• Monoisotopic Mass: 406.20386184
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2sc(NC(=O)C)cc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1ccc(s1)NC(=O)C)C
• InChI: InChI=1S/C20H30N4O3S/c1-13(2)6-9-20(18(26)22-19(27)23-20)15-7-10-24(11-8-15)12-16-4-5-17(28-16)21-14(3)25/h4-5,13,15H,6-12H2,1-3H3,(H,21,25)(H2,22,23,26,27)
• InChIKey: UFVPSGKSLCVZSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-({4-[4-(3-methylbutyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• IUPAC Traditional name: N-[5-({4-[4-(3-methylbutyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• Synonyms: N-[5-({4-[4-(3-methylbutyl)-2,5-dioxo-4-imidazolidinyl]-1-piperidinyl}methyl)-2-thienyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.141649
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.15692386
• LogD (pH = 7.4): 1.6151756
• Log P: 2.4216483
• Molar Refractivity: 109.5738 cm^3
• Polarizability: 42.180428 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.02
• LOG S: -4.0
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6