1-(2,2-dimethylpropyl)-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one

• ChemBase编号: 838676
• 分子式: C16H30N2O2
• 平均质量: 282.4216
• 单一同位素质量: 282.23072821
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCCC1)CC(C)(C)C
• InChI: InChI=1S/C16H30N2O2/c1-15(2,3)12-18-11-7-8-16(20,14(18)19)13-17-9-5-4-6-10-17/h20H,4-13H2,1-3H3
• InChIKey: JCRYOGPGGVULMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(1-piperidinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4498415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5789937
• LogD (pH = 7.4): -0.23474634
• Log P: 1.7848421
• 摩尔折射率: 81.5159 cm^3
• 极化性: 32.094196 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -1.7
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4