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

• ChemBase编号: 659658
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c1-2-19-20-7-5-14(21-19)10-22-8-6-15(16(23)11-22)13-3-4-17-18(9-13)25-12-24-17/h3-5,7,9,15-16,23H,2,6,8,10-12H2,1H3/t15-,16+/m0/s1
• InChIKey: IVBYGLBDANWRGO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.74123704
• LogD (pH = 7.4): 2.1146436
• Log P: 2.2637696
• 摩尔折射率: 93.8311 cm^3
• 极化性: 36.592175 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.33
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4