[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase ID: 332656
• Molecular Formular: C17H22N2O2S2
• Molecular Mass: 350.49878
• Monoisotopic Mass: 350.11226995
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C17H22N2O2S2/c1-2-4-15-18-13(11-23-15)17(21)19-8-6-12(7-9-19)16(20)14-5-3-10-22-14/h3,5,10-12,16,20H,2,4,6-9H2,1H3
• InChIKey: QDGRNNSROROTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0598302
• LogD (pH = 7.4): 3.0598323
• Log P: 3.0598326
• Molar Refractivity: 93.1498 cm^3
• Polarizability: 35.625774 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -3.1
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5