(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-ol

• ChemBase编号: 500632
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: N1([C@H]2[C@@H](CN(Cc3c(c(OC)ccc3)O)CC2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1cccc(c1O)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H30FN3O3/c1-30-22-8-4-5-17(23(22)29)15-25-10-9-20(21(28)16-25)27-13-11-26(12-14-27)19-7-3-2-6-18(19)24/h2-8,20-21,28-29H,9-16H2,1H3/t20-,21-/m1/s1
• InChIKey: DESAWFSRZAYHMN-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.513036
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0371047
• LogD (pH = 7.4): 1.1714987
• Log P: 2.148859
• 摩尔折射率: 116.358 cm^3
• 极化性: 44.47493 Å^3
• 极化表面积: 59.41 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: 2
• Log P: 2.36
• LOG S: -2.45
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 4