(3R,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 639818
• 分子式: C18H28FN3O2
• 平均质量: 337.4322232
• 单一同位素质量: 337.21655537
• SMILES: N1([C@H]2[C@@H](CN(Cc3c(ccc(c3)OC)F)CC2)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C)F
• InChI: InChI=1S/C18H28FN3O2/c1-20-7-9-22(10-8-20)17-5-6-21(13-18(17)23)12-14-11-15(24-2)3-4-16(14)19/h3-4,11,17-18,23H,5-10,12-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: QXKFYVBZOUSEKQ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(2-fluoro-5-methoxybenzyl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.154652
• LogD (pH = 7.4): -0.14768684
• Log P: 1.0833043
• 摩尔折射率: 93.8786 cm^3
• 极化性: 36.497734 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: 0.1
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 3