(3R,4R)-1-(3-cyclopentylpropyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 431829
• 分子式: C18H34N2O2
• 平均质量: 310.47476
• 单一同位素质量: 310.26202834
• SMILES: N1([C@H]2[C@@H](CN(CC2)CCCC2CCCC2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)CCCC1CCCC1
• InChI: InChI=1S/C18H34N2O2/c21-16-7-12-20(13-8-16)17-9-11-19(14-18(17)22)10-3-6-15-4-1-2-5-15/h15-18,21-22H,1-14H2/t17-,18-/m1/s1
• InChIKey: ZCHNNIYWGBOMBY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-cyclopentylpropyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(3-cyclopentylpropyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(3-cyclopentylpropyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.178541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6544323
• LogD (pH = 7.4): -1.023157
• Log P: 1.3256387
• 摩尔折射率: 90.6836 cm^3
• 极化性: 35.987865 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -1.76
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5