[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 623768
• 分子式: C19H28F3N3O2
• 平均质量: 387.4397296
• 单一同位素质量: 387.21336181
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1c(OC(F)(F)F)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C19H28F3N3O2/c1-23-6-8-24(9-7-23)11-16-12-25(13-17(16)14-26)10-15-4-2-3-5-18(15)27-19(20,21)22/h2-5,16-17,26H,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: NBCASMYZADVVOK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[2-(trifluoromethoxy)benzyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.728624
• LogD (pH = 7.4): 0.5881176
• Log P: 2.2471197
• 摩尔折射率: 95.5919 cm^3
• 极化性: 37.87922 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.86
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7