(3R,4R)-1-(3,6-dimethylpyrazin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 456434
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(c2nc(cnc2C)C)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)c1nc(C)cnc1C
• InChI: InChI=1S/C23H33N5O/c1-18-16-24-19(2)23(25-18)28-11-9-21(22(29)17-28)27-14-12-26(13-15-27)10-8-20-6-4-3-5-7-20/h3-7,16,21-22,29H,8-15,17H2,1-2H3/t21-,22-/m1/s1
• InChIKey: LHKJNEFNHFVYQS-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3,6-dimethylpyrazin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(3,6-dimethylpyrazin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(3,6-dimethyl-2-pyrazinyl)-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1446584
• LogD (pH = 7.4): 0.6144216
• Log P: 1.699908
• 摩尔折射率: 117.6352 cm^3
• 极化性: 45.20036 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.49
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5