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

• ChemBase编号: 703125
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C[C@@H]([C@H](CC1)CO)O)C1CCN(c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H30N2O2/c23-14-17-6-9-22(13-20(17)24)18-7-10-21(11-8-18)19-5-4-15-2-1-3-16(15)12-19/h4-5,12,17-18,20,23-24H,1-3,6-11,13-14H2/t17-,20+/m1/s1
• InChIKey: IDHGYZZLWZRGON-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4439545
• LogD (pH = 7.4): 0.07222695
• Log P: 1.8610948
• 摩尔折射率: 98.6239 cm^3
• 极化性: 37.672848 Å^3
• 极化表面积: 46.94 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.49
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3