(3R,4R)-1-(2-chloro-6-fluorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 656492
• 分子式: C17H23ClFN3O2
• 平均质量: 355.8348232
• 单一同位素质量: 355.14628289
• SMILES: C(=O)(N1C[C@H]([C@H](N2CCN(CC2)C)CC1)O)c1c(F)cccc1Cl
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C17H23ClFN3O2/c1-20-7-9-21(10-8-20)14-5-6-22(11-15(14)23)17(24)16-12(18)3-2-4-13(16)19/h2-4,14-15,23H,5-11H2,1H3/t14-,15-/m1/s1
• InChIKey: NIJDCSBVUKBCOX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-chloro-6-fluorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2-chloro-6-fluorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(2-chloro-6-fluorobenzoyl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4748367
• LogD (pH = 7.4): 0.2993555
• Log P: 1.2016159
• 摩尔折射率: 92.5493 cm^3
• 极化性: 35.40492 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.57
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2