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

• ChemBase编号: 423083
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O4/c26-15-4-8-24(9-5-15)20-3-7-22-21(23-20)25-10-6-16(17(27)12-25)14-1-2-18-19(11-14)29-13-28-18/h1-3,7,11,15-17,26-27H,4-6,8-10,12-13H2/t16-,17+/m0/s1
• InChIKey: SOLCDIUQGHONEZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.377094
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.6049736
• LogD (pH = 7.4): 1.6404712
• Log P: 1.7545991
• 摩尔折射率: 109.4003 cm^3
• 极化性: 41.032486 Å^3
• 极化表面积: 91.18 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: 6
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.92
• 极化表面积: 91.18 Å^2
• 可自由旋转的化学键: 3