(3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol

• ChemBase编号: 467067
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)CCCC(F)(F)F)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)CCCC(F)(F)F
• InChI: InChI=1S/C17H25F3N4O/c18-17(19,20)5-3-7-22-12-14(15(25)13-22)23-8-10-24(11-9-23)16-4-1-2-6-21-16/h1-2,4,6,14-15,25H,3,5,7-13H2/t14-,15-/m0/s1
• InChIKey: PXWJLTRVWRQGKL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-(4,4,4-trifluorobutyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.185484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1828201
• LogD (pH = 7.4): 0.92051893
• Log P: 2.0958066
• 摩尔折射率: 91.033 cm^3
• 极化性: 34.119915 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.73
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5