(3R,4R)-4-(hydroxymethyl)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-ol

• ChemBase编号: 641690
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1cc2OCOc2cc1OC
• InChI: InChI=1S/C15H21NO5/c1-19-13-5-15-14(20-9-21-15)4-11(13)6-16-3-2-10(8-17)12(18)7-16/h4-5,10,12,17-18H,2-3,6-9H2,1H3/t10-,12+/m1/s1
• InChIKey: WUOHUJOFFVOFPI-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.45121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6175085
• LogD (pH = 7.4): -0.103870176
• Log P: 0.12551825
• 摩尔折射率: 76.6358 cm^3
• 极化性: 30.27566 Å^3
• 极化表面积: 71.39 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: 0.32
• LOG S: -0.62
• 极化表面积: 71.39 Å^2
• 可自由旋转的化学键: 4