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

• ChemBase编号: 563151
• 分子式: C16H30N2O2
• 平均质量: 282.4216
• 单一同位素质量: 282.23072821
• SMILES: N1([C@H]2[C@@H](CN(CC2)CC2CCCC2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)CC1CCCC1
• InChI: InChI=1S/C16H30N2O2/c19-14-5-9-18(10-6-14)15-7-8-17(12-16(15)20)11-13-3-1-2-4-13/h13-16,19-20H,1-12H2/t15-,16-/m1/s1
• InChIKey: AKODJGBLUQQEFM-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.716467
• LogD (pH = 7.4): -2.2128208
• Log P: 0.5144551
• 摩尔折射率: 81.4046 cm^3
• 极化性: 32.30318 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.02
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3