4-(1H-imidazol-1-ylmethyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-4-ol

• ChemBase ID: 608372
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C16H22N4O2S/c1-2-3-14-18-13(10-23-14)15(21)20-7-4-16(22,5-8-20)11-19-9-6-17-12-19/h6,9-10,12,22H,2-5,7-8,11H2,1H3
• InChIKey: QTFHSEGYFFZXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20253529
• LogD (pH = 7.4): 0.6670284
• Log P: 0.7328058
• Molar Refractivity: 88.9892 cm^3
• Polarizability: 33.72448 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -2.77
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5