(3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 597653
• 分子式: C21H26ClFN4O
• 平均质量: 404.9087432
• 单一同位素质量: 404.17791737
• SMILES: c1(CN2C[C@H]([C@H](N3CCN(c4ncccc4)CC3)CC2)O)c(F)cccc1Cl
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H26ClFN4O/c22-17-4-3-5-18(23)16(17)14-25-9-7-19(20(28)15-25)26-10-12-27(13-11-26)21-6-1-2-8-24-21/h1-6,8,19-20,28H,7,9-15H2/t19-,20-/m1/s1
• InChIKey: YGJGEYOWPHNGOZ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(2-chloro-6-fluorobenzyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21130446
• LogD (pH = 7.4): 2.3141534
• Log P: 3.1129255
• 摩尔折射率: 110.8753 cm^3
• 极化性: 42.331482 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.25
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4