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

• ChemBase编号: 332687
• 分子式: C14H18ClNO4
• 平均质量: 299.75002
• 单一同位素质量: 299.09243574
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C14H18ClNO4/c15-11-4-14-13(19-8-20-14)3-10(11)5-16-2-1-9(7-17)12(18)6-16/h3-4,9,12,17-18H,1-2,5-8H2/t9-,12+/m1/s1
• InChIKey: DMJHEMBBQGIFOI-SKDRFNHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5457733
• LogD (pH = 7.4): 0.7629574
• Log P: 0.8872342
• 摩尔折射率: 74.9774 cm^3
• 极化性: 29.650703 Å^3
• 极化表面积: 62.16 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: 2
• Log P: 1.13
• LOG S: -1.34
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 3