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

• ChemBase编号: 534616
• 分子式: C25H34FN3O2
• 平均质量: 427.5547632
• 单一同位素质量: 427.26350556
• SMILES: N1([C@H]2[C@@H](CN(Cc3c(cc(cc3)F)OC)CC2)O)CCN(CC1)CCc1ccccc1
• Canonical SMILES: COc1cc(F)ccc1CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H34FN3O2/c1-31-25-17-22(26)8-7-21(25)18-28-12-10-23(24(30)19-28)29-15-13-27(14-16-29)11-9-20-5-3-2-4-6-20/h2-8,17,23-24,30H,9-16,18-19H2,1H3/t23-,24-/m1/s1
• InChIKey: ALRQNIIHXSURTM-DNQXCXABSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5410275
• LogD (pH = 7.4): 1.6839161
• Log P: 3.0964386
• 摩尔折射率: 123.2462 cm^3
• 极化性: 47.850323 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -1.92
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6