1-(4-{[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 428205
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: c1(scc(c1)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O)C(=O)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H28N4O2S/c1-16(26)20-12-17(15-28-20)13-23-7-5-18(19(27)14-23)24-8-10-25(11-9-24)21-4-2-3-6-22-21/h2-4,6,12,15,18-19,27H,5,7-11,13-14H2,1H3/t18-,19-/m1/s1
• InChIKey: GTDQJFDCEDKZTE-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-[4-({(3R*,4R*)-3-hydroxy-4-[4-(2-pyridinyl)-1-piperazinyl]-1-piperidinyl}methyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.142621
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.59559697
• LogD (pH = 7.4): 1.4234558
• Log P: 1.8367078
• Molar Refractivity: 113.1468 cm^3
• Polarizability: 43.198887 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -2.66
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5