1-(cyclohexylmethyl)-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 859284
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCOCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCOCC1)CC1CCCCC1
• InChI: InChI=1S/C17H30N2O3/c20-16-17(21,14-18-9-11-22-12-10-18)7-4-8-19(16)13-15-5-2-1-3-6-15/h15,21H,1-14H2
• InChIKey: BPYLOMZPWHFLMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-(4-morpholinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5416925
• LogD (pH = 7.4): 0.9757092
• Log P: 1.2079548
• 摩尔折射率: 86.0511 cm^3
• 极化性: 33.91034 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -1.39
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4