(3S,4S)-4-(naphthalen-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ol

• ChemBase编号: 512520
• 分子式: C20H18F3N3O
• 平均质量: 373.3716296
• 单一同位素质量: 373.14019687
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)nc(C(F)(F)F)ccn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N3O/c21-20(22,23)18-7-9-24-19(25-18)26-10-8-16(17(27)12-26)15-6-5-13-3-1-2-4-14(13)11-15/h1-7,9,11,16-17,27H,8,10,12H2/t16-,17+/m0/s1
• InChIKey: SJGCGEXHNPYYMV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(naphthalen-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(naphthalen-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.445401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3635044
• LogD (pH = 7.4): 4.363974
• Log P: 4.3639803
• 摩尔折射率: 97.2189 cm^3
• 极化性: 36.74785 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.71
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2