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

• ChemBase编号: 743963
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: N1(c2ncc(C(F)(F)F)cc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)12-2-4-17(22-8-12)23-6-5-13(14(24)9-23)11-1-3-15-16(7-11)26-10-25-15/h1-4,7-8,13-14,24H,5-6,9-10H2/t13-,14+/m0/s1
• InChIKey: LMZVYWPLAQSLNH-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.454679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.048967
• LogD (pH = 7.4): 3.2304618
• Log P: 3.233396
• 摩尔折射率: 88.4539 cm^3
• 极化性: 32.81586 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: 3.5
• LOG S: -4.86
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 2