(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编号: 406184
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (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
• 别名: (3R*,4R*)-1-{[4-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.851341
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7567457
• LogD (pH = 7.4): 0.79334706
• Log P: 1.9855546
• 摩尔折射率: 115.1918 cm^3
• 极化性: 44.4823 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -3.05
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6