3-{[cyclohexyl(methyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 678636
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(C1CCCCC1)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN(C1CCCCC1)C
• InChI: InChI=1S/C16H30N2O3/c1-17(14-7-4-3-5-8-14)13-16(20)9-6-10-18(15(16)19)11-12-21-2/h14,20H,3-13H2,1-2H3
• InChIKey: IKBVHWKEXYIARN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.471975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.400053
• LogD (pH = 7.4): -1.5326293
• Log P: 1.064467
• 摩尔折射率: 83.2893 cm^3
• 极化性: 32.7955 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.4
• LOG S: -0.97
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5