(3R,4R)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 406184
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3scc(C#CCO)c3)CC2)O)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H28N4O2S/c27-13-3-4-18-14-19(29-17-18)15-24-8-6-20(21(28)16-24)25-9-11-26(12-10-25)22-5-1-2-7-23-22/h1-2,5,7,14,17,20-21,27-28H,6,8-13,15-16H2/t20-,21-/m1/s1
• InChIKey: KGLCWWLNRCOSJG-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-{[4-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.851341
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7567457
• LogD (pH = 7.4): 0.79334706
• Log P: 1.9855546
• Molar Refractivity: 115.1918 cm^3
• Polarizability: 44.4823 Å^3
• Polar Surface Area: 63.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -3.05
• Polar Surface Area: 63.07 Å^2
• Rotatable Bonds: 6