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

• ChemBase编号: 780465
• 分子式: C17H24F3N3O
• 平均质量: 343.3871696
• 单一同位素质量: 343.18714706
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C17H24F3N3O/c18-17(19,20)15-5-4-6-21-16(15)23-10-13(14(11-23)12-24)9-22-7-2-1-3-8-22/h4-6,13-14,24H,1-3,7-12H2/t13-,14-/m1/s1
• InChIKey: HPBGVHLLXYTMPH-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.267268
• LogD (pH = 7.4): 0.34494284
• Log P: 2.2405353
• 摩尔折射率: 88.6297 cm^3
• 极化性: 32.57814 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.05
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5