(3R,4R)-4-(4-methylpiperazin-1-yl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 325579
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(Oc3ncccn3)cc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C21H29N5O2/c1-24-11-13-26(14-12-24)19-7-10-25(16-20(19)27)15-17-3-5-18(6-4-17)28-21-22-8-2-9-23-21/h2-6,8-9,19-20,27H,7,10-16H2,1H3/t19-,20-/m1/s1
• InChIKey: YVHJUSLECZRQJD-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5501885
• LogD (pH = 7.4): -0.24676354
• Log P: 1.3538364
• 摩尔折射率: 110.0501 cm^3
• 极化性: 42.868916 Å^3
• 极化表面积: 64.96 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: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -0.21
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5