(3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 409354
• 分子式: C21H25F3N4O
• 平均质量: 406.4446096
• 单一同位素质量: 406.1980461
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1cc(C(F)(F)F)ccc1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O/c22-21(23,24)17-5-3-4-16(12-17)13-26-14-18(19(29)15-26)27-8-10-28(11-9-27)20-6-1-2-7-25-20/h1-7,12,18-19,29H,8-11,13-15H2/t18-,19-/m0/s1
• InChIKey: OMPMQCOPHXWBMX-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52622795
• LogD (pH = 7.4): 2.570884
• Log P: 3.1840677
• 摩尔折射率: 106.9624 cm^3
• 极化性: 39.94051 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.82
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4