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

• ChemBase编号: 829894
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C[C@@H]([C@H](CC1)CO)O)C1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H26N2O4/c21-11-13-3-6-20(10-16(13)22)14-4-7-19(8-5-14)15-1-2-17-18(9-15)24-12-23-17/h1-2,9,13-14,16,21-22H,3-8,10-12H2/t13-,16+/m1/s1
• InChIKey: XEDDUVYHEDRWLZ-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451327
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7790782
• LogD (pH = 7.4): -1.2400223
• Log P: 0.47664273
• 摩尔折射率: 91.5096 cm^3
• 极化性: 35.514194 Å^3
• 极化表面积: 65.4 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: 1.11
• LOG S: -1.58
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 3