(3R,4R)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 440589
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3c(OCC=C)cccc3)CC2)O)CC1
• Canonical SMILES: C=CCOc1ccccc1CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H32N4O2/c1-2-17-30-23-8-4-3-7-20(23)18-26-12-10-21(22(29)19-26)27-13-15-28(16-14-27)24-9-5-6-11-25-24/h2-9,11,21-22,29H,1,10,12-19H2/t21-,22-/m1/s1
• InChIKey: LQHVOXRKMLEIQE-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[2-(allyloxy)benzyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.22323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.71710557
• LogD (pH = 7.4): 1.832652
• Log P: 2.9397576
• 摩尔折射率: 121.48 cm^3
• 极化性: 46.759468 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.69
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 7