1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 461379
• 分子式: C16H20F3N3O
• 平均质量: 327.3447096
• 单一同位素质量: 327.15584694
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)[C@@H]1CC(CN1)(F)F
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)[C@H]1NCC(C1)(F)F
• InChI: InChI=1S/C16H20F3N3O/c17-13-3-1-2-12(8-13)10-21-4-6-22(7-5-21)15(23)14-9-16(18,19)11-20-14/h1-3,8,14,20H,4-7,9-11H2/t14-/m0/s1
• InChIKey: HATMVBUBCWKKNG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-(4,4-difluoro-L-prolyl)-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.82915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.033041067
• LogD (pH = 7.4): 1.5777011
• Log P: 1.6511861
• 摩尔折射率: 80.1688 cm^3
• 极化性: 30.732859 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.46
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3