3-[(cyclohexylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 723995
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: C1(=O)C(CNC2CCCCC2)(O)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNC1CCCCC1
• InChI: InChI=1S/C15H28N2O3/c1-20-11-10-17-9-5-8-15(19,14(17)18)12-16-13-6-3-2-4-7-13/h13,16,19H,2-12H2,1H3
• InChIKey: PNEOCOFBSDNQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclohexylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-[(cyclohexylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-[(cyclohexylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.464102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5157712
• LogD (pH = 7.4): -1.578579
• Log P: 0.6814191
• 摩尔折射率: 77.9946 cm^3
• 极化性: 30.957794 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -1.62
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5