(3R,4R)-1-(2,5-dimethylpyrimidin-4-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 353674
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(N2C[C@H]([C@H](N3CCN(c4ncccc4)CC3)CC2)O)nc(ncc1C)C
• Canonical SMILES: Cc1ncc(c(n1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C20H28N6O/c1-15-13-22-16(2)23-20(15)26-8-6-17(18(27)14-26)24-9-11-25(12-10-24)19-5-3-4-7-21-19/h3-5,7,13,17-18,27H,6,8-12,14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: XJTMUDFRCBRTJH-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2,5-dimethylpyrimidin-4-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2,5-dimethylpyrimidin-4-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(2,5-dimethyl-4-pyrimidinyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207186
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.45292357
• LogD (pH = 7.4): 1.9927202
• Log P: 2.4293962
• 摩尔折射率: 108.3834 cm^3
• 极化性: 40.304165 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.54
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3