[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 448237
• 分子式: C18H27F3N4O
• 平均质量: 372.4283896
• 单一同位素质量: 372.21369616
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C18H27F3N4O/c1-2-23-6-8-24(9-7-23)10-14-11-25(12-15(14)13-26)17-16(18(19,20)21)4-3-5-22-17/h3-5,14-15,26H,2,6-13H2,1H3/t14-,15-/m1/s1
• InChIKey: XYDLITLZIBROSM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.627781
• LogD (pH = 7.4): 0.3285297
• Log P: 1.5940967
• 摩尔折射率: 97.2864 cm^3
• 极化性: 35.928364 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: 1.35
• LOG S: -2.06
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6