(3R,4R)-1-(5,6-dimethylpyrimidin-4-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 742781
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(N2C[C@H]([C@H](N3CCN(CC3)CCc3ccccc3)CC2)O)c(c(ncn1)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)c1ncnc(c1C)C
• InChI: InChI=1S/C23H33N5O/c1-18-19(2)24-17-25-23(18)28-11-9-21(22(29)16-28)27-14-12-26(13-15-27)10-8-20-6-4-3-5-7-20/h3-7,17,21-22,29H,8-16H2,1-2H3/t21-,22-/m1/s1
• InChIKey: GFKIJZBOOCBHHM-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5,6-dimethylpyrimidin-4-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5,6-dimethylpyrimidin-4-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(5,6-dimethyl-4-pyrimidinyl)-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6976263
• LogD (pH = 7.4): 1.4856778
• Log P: 2.5937939
• 摩尔折射率: 119.063 cm^3
• 极化性: 45.197834 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: 1.4
• LOG S: -2.27
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5