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

• ChemBase编号: 465544
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3c(cc(cc3)F)OC)CC2)O)CC1
• Canonical SMILES: COc1cc(F)ccc1CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H29FN4O2/c1-29-21-14-18(23)6-5-17(21)15-25-9-7-19(20(28)16-25)26-10-12-27(13-11-26)22-4-2-3-8-24-22/h2-6,8,14,19-20,28H,7,9-13,15-16H2,1H3/t19-,20-/m1/s1
• InChIKey: PPDRMBMCMKRSEM-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8452615
• LogD (pH = 7.4): 1.4465007
• Log P: 2.3512096
• 摩尔折射率: 112.5337 cm^3
• 极化性: 42.967 Å^3
• 极化表面积: 52.07 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: 2.17
• LOG S: -2.68
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 4