(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-ol

• ChemBase编号: 669392
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(C(F)(F)F)cccn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)13-2-1-6-22-17(13)23-7-5-12(14(24)9-23)11-3-4-15-16(8-11)26-10-25-15/h1-4,6,8,12,14,24H,5,7,9-10H2/t12-,14+/m0/s1
• InChIKey: MMRPQJXQJLPBTB-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.4546585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9597595
• LogD (pH = 7.4): 3.2284818
• Log P: 3.233396
• 摩尔折射率: 88.4539 cm^3
• 极化性: 32.816593 Å^3
• 极化表面积: 54.82 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.89
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 2