[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 401097
• 分子式: C20H30F3N3O
• 平均质量: 385.4669096
• 单一同位素质量: 385.23409726
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H30F3N3O/c1-2-24-7-9-25(10-8-24)12-17-13-26(14-18(17)15-27)11-16-3-5-19(6-4-16)20(21,22)23/h3-6,17-18,27H,2,7-15H2,1H3/t17-,18-/m1/s1
• InChIKey: YFSNMHVYDSIDJB-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9750533
• LogD (pH = 7.4): -0.78789157
• Log P: 2.0506644
• 摩尔折射率: 103.2439 cm^3
• 极化性: 38.968056 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.98
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7