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编号: 428205
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 1-(4-{[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({(3R*,4R*)-3-hydroxy-4-[4-(2-pyridinyl)-1-piperazinyl]-1-piperidinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.142621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.59559697
• LogD (pH = 7.4): 1.4234558
• Log P: 1.8367078
• 摩尔折射率: 113.1468 cm^3
• 极化性: 43.198887 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.66
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5