ethyl 2-(1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}piperidin-2-yl)acetate

• ChemBase ID: 668753
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)nc(sc1)CN(C)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C16H25N3O3S/c1-4-22-15(20)9-12-7-5-6-8-19(12)16(21)13-11-23-14(17-13)10-18(2)3/h11-12H,4-10H2,1-3H3
• InChIKey: CNGHWNAAQJMVFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}piperidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}piperidin-2-yl)acetate
• Synonyms: ethyl [1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-2-piperidinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6797427
• LogD (pH = 7.4): 1.4316971
• Log P: 1.4582758
• Molar Refractivity: 89.7498 cm^3
• Polarizability: 34.668743 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.7
• LOG S: -2.27
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7