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

• ChemBase编号: 844681
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(CC2)Cc2ccc(C#CC(O)(C)C)cc2)O)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C26H34N4O2/c1-26(2,32)12-10-21-6-8-22(9-7-21)19-28-14-11-23(24(31)20-28)29-15-17-30(18-16-29)25-5-3-4-13-27-25/h3-9,13,23-24,31-32H,11,14-20H2,1-2H3/t23-,24-/m1/s1
• InChIKey: QWTSCZPEMNBKSZ-DNQXCXABSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.598381
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1162381
• LogD (pH = 7.4): 1.4812092
• Log P: 2.7698247
• 摩尔折射率: 127.3589 cm^3
• 极化性: 49.517166 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: 1.48
• LOG S: -4.6
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6