(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-ol

• ChemBase编号: 313526
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1([C@H]2[C@@H](CN(CC3=Cc4c(OC3)c(OC)ccc4)CC2)O)CCC(CC1)O
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C21H30N2O4/c1-26-20-4-2-3-16-11-15(14-27-21(16)20)12-22-8-7-18(19(25)13-22)23-9-5-17(24)6-10-23/h2-4,11,17-19,24-25H,5-10,12-14H2,1H3/t18-,19-/m1/s1
• InChIKey: UVWPPAQRHBPGAW-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177875
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6450374
• LogD (pH = 7.4): -1.6027018
• Log P: 0.34495395
• 摩尔折射率: 105.9136 cm^3
• 极化性: 41.244186 Å^3
• 极化表面积: 65.4 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: 2
• Log P: 1.11
• LOG S: -1.47
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 3