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

• ChemBase编号: 784205
• 分子式: C22H27ClFN3O
• 平均质量: 403.9206832
• 单一同位素质量: 403.1826684
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(Cl)ccc2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H27ClFN3O/c23-18-5-3-4-17(14-18)15-25-9-8-21(22(28)16-25)27-12-10-26(11-13-27)20-7-2-1-6-19(20)24/h1-7,14,21-22,28H,8-13,15-16H2/t21-,22-/m1/s1
• InChIKey: GSXVIUHQRUZZIN-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7019352
• LogD (pH = 7.4): 2.88452
• Log P: 3.7361405
• 摩尔折射率: 112.7187 cm^3
• 极化性: 43.208233 Å^3
• 极化表面积: 29.95 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: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.08
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4