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

• ChemBase编号: 462585
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: N1([C@H]2[C@@H](CN(CC2)CCc2ccccc2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CCc2ccccc2)CC[C@H]1N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H30FN3O/c24-20-8-4-5-9-21(20)26-14-16-27(17-15-26)22-11-13-25(18-23(22)28)12-10-19-6-2-1-3-7-19/h1-9,22-23,28H,10-18H2/t22-,23-/m1/s1
• InChIKey: YFFGTGZBZAUYHA-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4090715
• LogD (pH = 7.4): 1.754384
• Log P: 3.420757
• 摩尔折射率: 112.6689 cm^3
• 极化性: 43.110226 Å^3
• 极化表面积: 29.95 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: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.34
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5