{2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 407892
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: c1(nc(cs1)CO)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C14H21N3O2S/c18-9-12-10-20-14(15-12)17-7-3-11(4-8-17)13(19)16-5-1-2-6-16/h10-11,18H,1-9H2
• InChIKey: SLULQITYCCJXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol
• Synonyms: {2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-1,3-thiazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85755914
• LogD (pH = 7.4): 0.8577694
• Log P: 0.85777223
• Molar Refractivity: 79.0005 cm^3
• Polarizability: 29.915613 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.44
• LOG S: -2.29
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3