(3R,4R)-1-(4-cyclopentylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 789107
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)nc(C2CCCC2)ccn1
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H30N4O2/c24-15-6-10-22(11-7-15)17-8-12-23(13-18(17)25)19-20-9-5-16(21-19)14-3-1-2-4-14/h5,9,14-15,17-18,24-25H,1-4,6-8,10-13H2/t17-,18-/m1/s1
• InChIKey: OTQPHNLYBJBYDC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-cyclopentylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-cyclopentylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(4-cyclopentyl-2-pyrimidinyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.160843
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6340352
• LogD (pH = 7.4): 0.11217346
• Log P: 1.2914401
• 摩尔折射率: 98.5621 cm^3
• 极化性: 37.808163 Å^3
• 极化表面积: 72.72 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: 1.8
• LOG S: -2.26
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 3