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

• ChemBase编号: 489320
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(c2cc(ncn2)CC)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: CCc1ncnc(c1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H33N5O/c1-2-20-16-23(25-18-24-20)28-11-9-21(22(29)17-28)27-14-12-26(13-15-27)10-8-19-6-4-3-5-7-19/h3-7,16,18,21-22,29H,2,8-15,17H2,1H3/t21-,22-/m1/s1
• InChIKey: HNFMCPCPNPGVAT-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.207205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4958624
• LogD (pH = 7.4): 1.6786168
• Log P: 2.780908
• 摩尔折射率: 118.6487 cm^3
• 极化性: 45.27442 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 1.47
• LOG S: -2.33
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6