[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 566200
• 分子式: C17H23ClF3N3O
• 平均质量: 377.8322296
• 单一同位素质量: 377.14817471
• SMILES: N1(c2c(C(F)(F)F)cc(cn2)Cl)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1ncc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C17H23ClF3N3O/c18-14-6-15(17(19,20)21)16(22-7-14)24-9-12(13(10-24)11-25)8-23-4-2-1-3-5-23/h6-7,12-13,25H,1-5,8-11H2/t12-,13-/m1/s1
• InChIKey: WCUBDDQOOWWRIU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(piperidin-1-ylmethyl)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): -0.47603235
• LogD (pH = 7.4): 0.96752733
• Log P: 2.84458
• 摩尔折射率: 93.4345 cm^3
• 极化性: 34.537476 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: 3.93
• LOG S: -4.3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5