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

• ChemBase编号: 493823
• 分子式: C17H16F3N3O3
• 平均质量: 367.3224496
• 单一同位素质量: 367.11437605
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)nc(C(F)(F)F)ccn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O3/c18-17(19,20)15-3-5-21-16(22-15)23-6-4-11(12(24)8-23)10-1-2-13-14(7-10)26-9-25-13/h1-3,5,7,11-12,24H,4,6,8-9H2/t11-,12+/m0/s1
• InChIKey: CETGTURWCYTLAH-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9972613
• LogD (pH = 7.4): 2.997731
• Log P: 2.997737
• 摩尔折射率: 86.5356 cm^3
• 极化性: 32.010036 Å^3
• 极化表面积: 67.71 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.5
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 2