2-(2,2-dimethylpropanamido)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-methylthiophene-3-carboxamide

• ChemBase ID: 650737
• Molecular Formular: C18H29N3O3S
• Molecular Mass: 367.50616
• Monoisotopic Mass: 367.1929628
• SMILES: c1(c(cc(s1)C)C(=O)NCCN1CC(O)CCC1)NC(=O)C(C)(C)C
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1cc(sc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C18H29N3O3S/c1-12-10-14(16(25-12)20-17(24)18(2,3)4)15(23)19-7-9-21-8-5-6-13(22)11-21/h10,13,22H,5-9,11H2,1-4H3,(H,19,23)(H,20,24)
• InChIKey: YCPAJYMAAPCNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-methylthiophene-3-carboxamide
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-methylthiophene-3-carboxamide
• Synonyms: 2-[(2,2-dimethylpropanoyl)amino]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-methylthiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.366228
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0139676
• LogD (pH = 7.4): 2.6951113
• Log P: 3.1212149
• Molar Refractivity: 101.4431 cm^3
• Polarizability: 38.345547 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.48
• LOG S: -4.0
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6