N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 430957
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(sc2)CC)C1)CCN1CCOCC1
• Canonical SMILES: CCc1scc(n1)CNC(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C18H28N4O3S/c1-2-16-20-15(13-26-16)11-19-18(24)14-3-4-17(23)22(12-14)6-5-21-7-9-25-10-8-21/h13-14H,2-12H2,1H3,(H,19,24)
• InChIKey: IORJBFPWLHGIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.036128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9081247
• LogD (pH = 7.4): -0.062154382
• Log P: -0.027496707
• Molar Refractivity: 100.0204 cm^3
• Polarizability: 38.884506 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -1.12
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6