1-({[1-(dimethyl-1,3-thiazol-2-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase ID: 699921
• Molecular Formular: C16H26N4O2S
• Molecular Mass: 338.46824
• Monoisotopic Mass: 338.17764709
• SMILES: n1c(sc(c1C)C)C(NC(=O)CN1CCC(C(=O)N)CC1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C16H26N4O2S/c1-4-13(16-18-10(2)11(3)23-16)19-14(21)9-20-7-5-12(6-8-20)15(17)22/h12-13H,4-9H2,1-3H3,(H2,17,22)(H,19,21)
• InChIKey: CDTKRIZHKCYOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[1-(dimethyl-1,3-thiazol-2-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({[1-(dimethyl-1,3-thiazol-2-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• Synonyms: 1-(2-{[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.943098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.83308583
• LogD (pH = 7.4): 0.5306164
• Log P: 0.67600423
• Molar Refractivity: 90.8094 cm^3
• Polarizability: 35.133106 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.27
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6